Diff of the two buildlogs: -- --- b1/build.log 2024-11-07 04:48:50.536147800 +0000 +++ b2/build.log 2024-11-07 06:14:45.436738887 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Wed Nov 6 16:07:42 -12 2024 -I: pbuilder-time-stamp: 1730952462 +I: Current time: Thu Dec 11 01:12:12 +14 2025 +I: pbuilder-time-stamp: 1765365132 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -39,51 +39,83 @@ dpkg-source: info: applying add-support-for-loong64.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/1842157/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/1981042/tmp/hooks/D01_modify_environment starting +debug: Running on infom02-amd64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Dec 10 11:12 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/1981042/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/1981042/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="32" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.32(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='unstable' - HOME='/root' - HOST_ARCH='amd64' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='5a926be1c0cf4942a0977fd5a66844cb' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='1842157' - PS1='# ' - PS2='> ' + INVOCATION_ID=4db53f08a0bf4218832db57810a2526a + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=1981042 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.Px4yz58S/pbuilderrc_TLal --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.Px4yz58S/b1 --logfile b1/build.log gromacs_2024.4-1.dsc' - SUDO_GID='109' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.Px4yz58S/pbuilderrc_bWUQ --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.Px4yz58S/b2 --logfile b2/build.log gromacs_2024.4-1.dsc' + SUDO_GID=109 + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' I: uname -a - Linux infom01-amd64 6.1.0-26-cloud-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.112-1 (2024-09-30) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.10.11+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.10.11-1~bpo12+1 (2024-10-03) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Aug 4 21:30 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/1842157/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Aug 4 2024 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/1981042/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -564,7 +596,7 @@ Get: 361 http://deb.debian.org/debian unstable/main amd64 texlive-latex-recommended all 2024.20241102-1 [8757 kB] Get: 362 http://deb.debian.org/debian unstable/main amd64 texlive-pictures all 2024.20241102-1 [17.0 MB] Get: 363 http://deb.debian.org/debian unstable/main amd64 texlive-latex-extra all 2024.20241102-1 [24.6 MB] -Fetched 464 MB in 6s (71.9 MB/s) +Fetched 464 MB in 12s (39.9 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package poppler-data. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19970 files and directories currently installed.) @@ -1734,8 +1766,8 @@ Setting up tzdata (2024b-3) ... Current default time zone: 'Etc/UTC' -Local time is now: Thu Nov 7 04:10:33 UTC 2024. -Universal Time is now: Thu Nov 7 04:10:33 UTC 2024. +Local time is now: Wed Dec 10 11:17:56 UTC 2025. +Universal Time is now: Wed Dec 10 11:17:56 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libfontenc1:amd64 (1:1.1.8-1+b1) ... @@ -2241,7 +2273,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/gromacs-2024.4/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../gromacs_2024.4-1_source.changes +I: user script /srv/workspace/pbuilder/1981042/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/1981042/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/gromacs-2024.4/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../gromacs_2024.4-1_source.changes dpkg-buildpackage: info: source package gromacs dpkg-buildpackage: info: source version 2024.4-1 dpkg-buildpackage: info: source distribution unstable @@ -2449,8 +2485,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments --- Configuring done (10.6s) --- Generating done (0.5s) +-- Configuring done (34.4s) +-- Generating done (1.8s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.4/build/basic (mkdir -p build/basic-dp; cd build/basic-dp; cmake \ /build/reproducible-path/gromacs-2024.4 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2024.4-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=OFF -DGMX_DOUBLE=ON) @@ -2646,8 +2682,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments --- Configuring done (10.4s) --- Generating done (0.5s) +-- Configuring done (32.0s) +-- Generating done (2.0s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.4/build/basic-dp (mkdir -p build/mpi; cd build/mpi; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2024.4 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2024.4-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMXAPI=ON -DGMX_PYTHON_PACKAGE=ON) @@ -2855,8 +2891,8 @@ -- Python site-packages directory is /usr/lib/python./site-packages -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments --- Configuring done (12.4s) --- Generating done (0.6s) +-- Configuring done (30.4s) +-- Generating done (0.8s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.4/build/mpi (mkdir -p build/mpi-dp; cd build/mpi-dp; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2024.4 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2024.4-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMX_DOUBLE=ON) @@ -3056,8 +3092,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments --- Configuring done (11.9s) --- Generating done (0.5s) +-- Configuring done (32.1s) +-- Generating done (1.3s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.4/build/mpi-dp touch configure-stamp dh_testdir @@ -3068,155 +3104,159 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/parser.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/scanner.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/eigensolver.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs 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VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/errhandler.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwlzh.c +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwt.c /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar.cpp -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/energyterm.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/lmfit/lmmin.cpp -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include 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/build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/gmx.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/mdrun.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/include 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src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/fixpoint.c +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffman.c cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/p2p_send_recv.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/mtf.c +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffmem.c cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/bcast.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/rle.c +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/nonbonded_bench.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvaratoms.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/p2p_wait.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/tng_compress.c [ 1%] Built target energyanalysis -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/vals16.c +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_abf.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/lz77.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 3%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/collective.cpp -[ 1%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/matrix.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/sparsematrix.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/scan.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_meta.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' [ 3%] Built target linearalgebra +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/xtc3.c +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/numa_malloc.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/once.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_restraint.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 7%] Built target thread_mpi /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling 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-I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_meta.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 7%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection 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/build/reproducible-path/gromacs-2024.4/src/gromacs/options/timeunitmanager.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/treesupport.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include 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/build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_gpath.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 9%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ 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/build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_volmaps.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoption.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvargrid.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 9%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarmodule.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 11%] Built target pulling +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript_commands_colvar.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include 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'/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/computeglobalselement.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 16%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/domdechelper.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/energydata.cpp @@ -3311,12 +3345,14 @@ cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -MF CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o.d -o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/propagator.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/pullelement.cpp @@ -4153,61 +4189,61 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/share/template && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT share/template/CMakeFiles/template.dir/template.cpp.o -MF CMakeFiles/template.dir/template.cpp.o.d -o CMakeFiles/template.dir/template.cpp.o -c /build/reproducible-path/gromacs-2024.4/share/template/template.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/share/template && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/resourceassignment.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/context.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/box.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx ../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/molecules.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' [ 92%] Built target gmx -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/topologyhelpers.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/gmxapi.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/md.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdmodule.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.4/api/nblib/topology.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/status.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' [ 94%] Built target template +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp 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api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/transformations.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include 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api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/conversions.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/convertGmxToNblib.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/version.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/setup.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi.so.0 -o ../../lib/libgmxapi.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi.so.0.4.0 ../../lib/libgmxapi.so.0 ../../lib/libgmxapi.so @@ -4232,14 +4268,14 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/samples/methane-water-integration.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.4/build/basic/lib -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 98%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/methane-water-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o" -o ../../../bin/methane-water-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.4/build/basic/lib +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.4/build/basic/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' [100%] Built target methane-water-integration +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[100%] Built target argon-forces-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.4/build/basic/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' @@ -4250,230 +4286,220 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs 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src/gromacs/CMakeFiles/colvars_objlib.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp 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src/programs/CMakeFiles/gmx_objlib.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/parser.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/scanner.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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/usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/errhandler.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwlzh.c +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/nonbonded_bench.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/lmfit/lmmin.cpp +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/eigensolver.cpp -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/energyterm.cpp +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractoption.cpp -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/gmx.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' [ 0%] Built target release-version-info -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include 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/build/reproducible-path/gromacs-2024.4/src/programs/legacymodules.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/basicoptions.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwt.c cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/p2p_protocol.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 0%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/barrier.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/p2p_send_recv.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/behaviorcollection.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/bcast.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/p2p_wait.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/dict.c cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/fixpoint.c -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/barrier.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffman.c +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/collective.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/nonbonded_bench.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' [ 0%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffman.c -[ 0%] Built target energyanalysis -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/scanner.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/p2p_send_recv.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffmem.c -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/bcast.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/lz77.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/vals16.c +[ 0%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/matrix.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsvisitor.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include 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-g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/warnmalloc.c +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/treesupport.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2024.4/src/external/colvars/colvaratoms.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_alb.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 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-fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram_reweight_amd.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' [ 0%] Built target linearalgebra +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/options.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/tng_io.c +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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-Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/numa_malloc.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/once.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 3%] Built target thread_mpi /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT 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Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram.cpp -[ 3%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram_reweight_amd.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/md5.c cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_meta.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_restraint.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 5%] Built target tng_io_obj -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull_rotation.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_angles.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsvisitor.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_combination.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/treesupport.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_distances.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_gpath.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 7%] Built target options cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullutil.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 5%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_protein.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_volmaps.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 7%] Built target options cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvargrid.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_replicas.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_system.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_tcl.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' [ 9%] Built target pulling +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_tcl.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c 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/build/reproducible-path/gromacs-2024.4/src/external/colvars/nr_jacobi.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include 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src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/findallgputasks.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/constraintelement.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include 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CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include 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-msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/domdechelper.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/resourcedivision.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/taskassignment.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/energydata.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 9%] Built target taskassignment cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/expandedensembleelement.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/forceelement.cpp @@ -4496,6 +4530,8 @@ cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/modularsimulator.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/mttk.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/nosehooverchains.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 9%] Built target taskassignment cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' [ 13%] Built target colvars_objlib @@ -4552,8 +4588,8 @@ cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/int64_to_int.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ 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/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetree.cpp cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include 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-fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetree.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetreemdpwriter.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetreeserializer.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include 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/build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetreetransform.cpp @@ -5328,54 +5364,54 @@ [ 92%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/box.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include 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Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/resourceassignment.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include 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/build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/context.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/molecules.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/gmxapi.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/md.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/molecules.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/nbnxmsetuphelpers.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/particlesequencer.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/md.cpp [ 94%] Built target gmx +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include 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CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdmodule.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include 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-Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/simulationstate.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdsignals.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/session.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/version.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp 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-I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tpr.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/virials.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/calculator.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/version.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/transformations.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/convertGmxToNblib.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/setup.cpp @@ -5392,24 +5428,24 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples 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&& /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib 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make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.4/build/basic-dp/CMakeFiles 0 @@ -5425,127 +5461,127 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/external/googletest/googletest 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'/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/src/gtest-all.cc -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 1%] Built target release-version-info -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +[ 0%] Built target mdrun_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 0%] Built target scanner +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 1%] Built target release-version-info +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" [ 1%] Built target lmfit_objlib -[ 1%] Built target mdrun_objlib -[ 1%] Built target linearalgebra +[ 2%] Built target tng_io_obj +[ 5%] Built target thread_mpi +[ 5%] Built target linearalgebra +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 6%] Built target options /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 4%] Built target thread_mpi -[ 4%] Built target scanner -[ 4%] Built target energyanalysis -[ 5%] Built target tng_io_obj make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 6%] Built target options +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 9%] Built target colvars_objlib +[ 9%] Built target energyanalysis make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 8%] Built target pulling +[ 10%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -[ 10%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +[ 10%] Built target taskassignment make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 10%] Built target taskassignment [ 12%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' @@ -5557,22 +5593,22 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' [ 64%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 66%] Built target gmxapi make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 66%] Built target gmxapi [ 67%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend @@ -5590,8 +5626,8 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 68%] Built target argon-forces-integration [ 68%] Built target methane-water-integration +[ 68%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2024.4/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2024.4/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so @@ -5649,147 +5685,166 @@ [ 70%] Built target testutils /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/depend /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests 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src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/include 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-I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/tests/mpitest.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/calc_verletbuf.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/awh_setup.cpp -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/calc_verletbuf.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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-Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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'/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/calcvir.cpp [ 70%] Built target utility-mpi-test -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/tests 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/tests/testasserts_tests.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' [ 70%] Built target testutils-mpi-test -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" 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src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build +/usr/bin/make -f 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/build/reproducible-path/gromacs-2024.4/src/testutils/tests/xvgtest_tests.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' [ 70%] Built target applied_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" +[ 70%] Built target testutils-test /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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'/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/exclusions.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. 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../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 70%] Built target nblib_test_infrastructure +[ 70%] Built target nonbonded-fep-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" @@ -5797,16 +5852,13 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src 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/build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c 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/build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constrtestdata.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 70%] Built target nonbonded-fep-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/biasstate.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" @@ -5814,45 +5866,81 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem 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src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/biassharing.cpp -/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 70%] Built target onlinehelp-test-shared +[ 70%] Built target mdrun_test_infrastructure /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests/localatomsetmanager.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmebsplinetest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/energydrifttracker.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmegathertest.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 70%] Built target density_fitting_applied_forces-test +[ 70%] Built target onlinehelp-test-shared +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/energyoutput.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernelsetup.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script 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/usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 70%] Built target colvars_applied_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include 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src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/friction_metric.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/bitmask32.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 71%] Built target domdec-mpi-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 71%] Built target domdec-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/expanded.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/position_restraints.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 70%] Built target qmmm_applied_forces-test -/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/leapfrog.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/bitmask128.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/clfftinitializer.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 70%] Built target mdrun_test_infrastructure -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && 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/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/device_availability.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 72%] Built target awh-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/enumerationhelpers.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/tests/hardwaretopology.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/fixedcapacityvector.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -[ 71%] Built target nbnxm-test +[ 72%] Built target listed_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/tests/mockhardwaretopology.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/boxmatrix.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" @@ -5947,9 +6013,10 @@ /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests/accessor_policy.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/tests/mockhardwaretopology.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 72%] Built target fft-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external 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src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" @@ -5957,14 +6024,27 @@ /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/enerdata.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/bitmask32.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 74%] Built target fft-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -MF CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o.d -o CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/observablesreducer.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/keyvaluetreeserializer.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/dofit.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/settle.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/mdspan.cpp.o -MF CMakeFiles/mdspan-test.dir/mdspan.cpp.o.d -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests/mdspan.cpp /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" @@ -5972,10 +6052,8 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/helpformat.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 72%] Built target listed_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/listoflists.cpp /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" @@ -5983,30 +6061,17 @@ /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/device_buffer.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/gpueventsynchronizer.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 72%] Built target onlinehelp-test +[ 74%] Built target hardware-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E 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/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/checkpointdata.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/gausstransform.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/filenameoption.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/helpwritercontext.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/forcebuffers.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 72%] Built target hardware-test +[ 74%] Built target mdspan-test /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" @@ -6031,15 +6095,27 @@ /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/exponentialdistribution.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/logger.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/shake.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/device_buffer.cpp -[ 74%] Built target awh-test +[ 74%] Built target gpu_utils-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/densityfittingforce.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/invertmatrix.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/gammadistribution.cpp +[ 74%] Built target onlinehelp-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/simulationsignal.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/path.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/multipletimestepping.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests/pbcenums.cpp /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" @@ -6068,23 +6138,48 @@ /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/tables/tests/splinetable.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/filenameoptionmanager.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/option.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 74%] Built target gpu_utils-test +[ 74%] Built target restraintpotential-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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&& /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/range.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/multidimarray.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 75%] Built target pbcutil-test /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/tests/usergpuids.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/strconvert.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/updategroupscog.cpp -[ 74%] Built target timing-test +[ 75%] Built target taskassignment-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/keyvaluetreeserializer.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests/pbcenums.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/gausstransform.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/tabulatednormaldistribution.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/exclusionblocks.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 74%] Built target taskassignment-test +[ 75%] Built target table-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/optimization.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 75%] Built target timing-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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-DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/mdgpugraph.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 75%] Built target pbcutil-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/idef.cpp /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" @@ -6151,12 +6234,6 @@ /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/base.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/keyvaluetreetransform.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 75%] Built target ewald-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" @@ -6164,15 +6241,33 @@ /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/compat/tests/mp11.cpp -cd 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/vectypes.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lmuparser -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 75%] Built target pull-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c 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pull-test +[ 78%] Built target mdlib-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" @@ -6201,8 +6286,10 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/editconf.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/genconf.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 78%] Built target mdlib-test +[ 78%] Built target compat-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" @@ -6210,73 +6297,64 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/scalar_util.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/idef.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/invertmatrix.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/tests/gmx_chi.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/genion.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/genrestr.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 79%] Built target utility-test cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd 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/build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 78%] Built target pdb2gmx1-test +[ 81%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend -[ 78%] Built target gmxana-test make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/autocorr.cpp.o -MF CMakeFiles/correlations-test.dir/autocorr.cpp.o.d -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/tests/autocorr.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_memory.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +/usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' @@ -6284,7 +6362,7 @@ cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 78%] Built target pdb2gmx2-test +[ 81%] Built target pdb2gmx2-test /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" @@ -6292,14 +6370,11 @@ /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/builder.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/timeunitmanager.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/message_string_collector.cpp.o -MF CMakeFiles/utility-test.dir/message_string_collector.cpp.o.d -o CMakeFiles/utility-test.dir/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/message_string_collector.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/symtab.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_floatingpoint_util.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 78%] Built target random-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/tests/correlationdataset.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/physicalnodecommunicator.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 78%] Built target energyanalysis-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 79%] Built target correlations-test +[ 81%] Built target pdb2gmx3-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/outputadapters.cpp /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 81%] Built target energyanalysis-test cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/strconvert.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd4_floatingpoint.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_math.cpp.o -MF CMakeFiles/simd-test.dir/simd4_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd4_math.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filetypes.cpp.o -MF CMakeFiles/fileio-test.dir/filetypes.cpp.o.d -o CMakeFiles/fileio-test.dir/filetypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/filetypes.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd4_vector_operations.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 82%] Built target correlations-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/register.cpp.o -MF CMakeFiles/coordinateio-test.dir/register.cpp.o.d -o CMakeFiles/coordinateio-test.dir/register.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/register.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/tools/tests/trjconv.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 79%] Built target options-test +[ 83%] Built target math-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/convert-tpr.cpp.o -MF CMakeFiles/tool-test.dir/convert-tpr.cpp.o.d -o CMakeFiles/tool-test.dir/convert-tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/tools/tests/convert-tpr.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external 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/build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem 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"CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 85%] Built target gmxpreprocess-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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'/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/compressed_x_output.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 81%] Built target topology-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/requirements.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/interactiveMD.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filemd5.cpp.o -MF CMakeFiles/fileio-test.dir/filemd5.cpp.o.d -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/filemd5.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" 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../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 82%] Built target gmxpreprocess-test +[ 86%] Built target simd-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/mrcdensitymap.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/mrcdensitymapheader.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/setstarttime.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/interactiveMD.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filetypes.cpp.o -MF CMakeFiles/fileio-test.dir/filetypes.cpp.o.d -o CMakeFiles/fileio-test.dir/filetypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/filetypes.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" /usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 82%] Built target analysisdata-test-shared +[ 86%] Built target analysisdata-test-shared /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" @@ -6429,44 +6502,38 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/readinp.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/outputfiles.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 86%] Built target tool-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include 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src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 82%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests 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82%] Built target tool-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" @@ -6474,20 +6541,40 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/nonbonded_bench.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_vector_operations.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/selectionoption.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 86%] Built target mdrun-output-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection 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"CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/initialconstraints.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/template_mp.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd4.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 82%] Built target mdrun-single-rank-algorithms-test +[ 86%] Built target coordinateio-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/simple_mdrun.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 86%] Built target mdrun-single-rank-algorithms-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" @@ -6495,11 +6582,17 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/tpitest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/freezegroups.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 83%] Built target mdrun-tpi-test +[ 87%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" @@ -6541,40 +6621,25 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/readinp.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd4_vector_operations.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/settimestep.cpp -cd 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"CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 85%] Built target simd-test +[ 87%] Built target fileio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include 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/build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/replicaexchange_equivalence.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/fileioxdrserializer.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 85%] Built target mdrun-mpi-test +[ 87%] Built target mdrun-non-integrator-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" @@ -6582,22 +6647,20 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/pmetest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 86%] Built target math-test +[ 89%] Built target mdrun-io-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/replicaexchange.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/selectionoption.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/textwriter.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/replicaexchange_equivalence.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 86%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" @@ -6605,10 +6668,8 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 86%] Built target mdrun-multisim-test +[ 89%] Built target mdrun-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" @@ -6616,19 +6677,12 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/tngio.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/typetraits.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/xvgio.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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CMakeFiles/selection-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_basic.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 87%] Built target mdrun-io-test +[ 89%] Built target selection-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" @@ -6636,32 +6690,35 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/freeenergy.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/boxdeformation.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 87%] Built target mdrun-non-integrator-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 89%] Built target mdrun-multisim-replex-test -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/pull.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 89%] Built target mdrun-multisim-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 89%] Built target mdrun-mpi-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -6669,11 +6726,14 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 90%] Built target mdrun-mpi-pme-test +[ 90%] Built target mdrun-multisim-replex-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp 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/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c 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/build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o 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../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_coupling.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 90%] Built target mdrun-test +[ 90%] Built target mdrun-coordination-basic-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" @@ -6695,14 +6755,13 @@ /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/toputils.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 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-I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/runner.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 90%] Built target fileio-test +[ 90%] Built target mdrun-coordination-coupling-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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-DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' [ 90%] Built target mdrun-fep-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend @@ -6724,39 +6776,43 @@ cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/integrator.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/status.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/system.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 90%] Built target selection-test +[ 90%] Built target mdrun-coordination-constraints-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/box.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/interactions.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 90%] Built target mdrun-coordination-basic-test +[ 91%] Built target workflow-details-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/tpr.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 90%] Built target mdrun-rotation-test +[ 91%] Built target mdrun-rotation-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" @@ -6765,7 +6821,12 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/gmxcalculator.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 90%] Built target mdrun-coordination-constraints-test +[ 91%] Built target mdrun-simulator-comparison-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/nbkernelsystem.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 91%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" @@ -6773,22 +6834,39 @@ /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/bondtypes.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 90%] Built target mdrun-coordination-coupling-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/version.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests/traits.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 90%] Built target mdrun-simulator-comparison-test +[ 91%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/helpers.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/listedtesthelpers.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 91%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/kernels.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 93%] Built target mdrun-pull-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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&& /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" @@ -6796,23 +6874,33 @@ /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/interactions.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 90%] Built target mdrun-multisim-replex-equivalence-test +[ 93%] Built target nblib-tpr-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/pbcholder.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF 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/build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/calculator.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/conversions.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 93%] Built target nblib-integration-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" @@ -6820,12 +6908,8 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests/traits.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/status.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 91%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/molecules.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" @@ -6833,17 +6917,8 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/helpers.cpp -[ 93%] Built target mdrun-pull-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlineparser.cpp /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -6851,98 +6926,68 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 93%] Built target nblib-tpr-test cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/angle.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/pbcholder.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/filenm.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 93%] Built target nblib-integrator-test +[ 94%] Built target mdrunutility-mpi-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 94%] Built target mdrunutility-test +[ 95%] Built target commandline-test cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o 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../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -c 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/scattering.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 97%] Built target analysisdata-test cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/transformations.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 95%] Built target nblib-setup-test +[ 98%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -6951,20 +6996,11 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -[ 95%] Built target nblib-tests -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" 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directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 98%] Built target trajectoryanalysis-test -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[100%] Built target nblib-listed-forces-test +[100%] Built target trajectoryanalysis-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -7031,7 +7067,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 2126441596 +1: Setting the LD random seed to -273816323 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7054,10 +7090,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.091 0.045 199.8 +1: Time: 0.087 0.044 199.7 1: (ns/day) (hour/ns) -1: Performance: 11.154 2.152 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (176 ms) +1: Performance: 11.557 2.077 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (644 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7090,7 +7126,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -6314153 +1: Setting the LD random seed to 2143208856 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7113,10 +7149,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.062 0.031 199.8 +1: Time: 0.104 0.052 199.8 1: (ns/day) (hour/ns) -1: Performance: 16.270 1.475 -1: [ OK ] GmxApiTest.RunnerBasicMD (154 ms) +1: Performance: 9.762 2.459 +1: [ OK ] GmxApiTest.RunnerBasicMD (367 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7153,7 +7189,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to 1608515005 +1: Setting the LD random seed to -21268484 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7176,9 +7212,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.083 0.042 199.8 +1: Time: 0.070 0.035 199.6 1: (ns/day) (hour/ns) -1: Performance: 84.858 0.283 +1: Performance: 100.898 0.238 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -7197,10 +7233,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.084 0.042 199.7 +1: Time: 0.052 0.026 199.1 1: (ns/day) (hour/ns) -1: Performance: 84.319 0.285 -1: [ OK ] GmxApiTest.RunnerReinitialize (207 ms) +1: Performance: 136.082 0.176 +1: [ OK ] GmxApiTest.RunnerReinitialize (489 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7233,7 +7269,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 2080374269 +1: Setting the LD random seed to 2138307583 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7256,9 +7292,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.092 0.046 199.8 +1: Time: 0.055 0.028 199.5 1: (ns/day) (hour/ns) -1: Performance: 11.037 2.174 +1: Performance: 18.387 1.305 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -7298,11 +7334,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.087 0.043 199.8 +1: Time: 0.043 0.021 199.6 1: (ns/day) (hour/ns) -1: Performance: 11.681 2.055 +1: Performance: 23.753 1.010 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (203 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (607 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -7337,7 +7373,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to 2052971259 +1: Setting the LD random seed to 1256007662 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7360,9 +7396,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.081 0.040 199.8 +1: Time: 0.053 0.027 199.4 1: (ns/day) (hour/ns) -1: Performance: 20.927 1.147 +1: Performance: 31.620 0.759 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -7381,10 +7417,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.099 0.049 199.7 +1: Time: 0.029 0.015 199.2 1: (ns/day) (hour/ns) -1: Performance: 6.834 3.512 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (223 ms) +1: Performance: 22.866 1.050 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (394 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7403,7 +7439,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -1083542409 +1: Setting the LD random seed to -72619415 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7422,17 +7458,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (87 ms) +1: [ OK ] GmxApiTest.SystemConstruction (508 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (1052 ms total) +1: [----------] 9 tests from GmxApiTest (3013 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (1067 ms total) +1: [==========] 9 tests from 1 test suite ran. (3106 ms total) 1: [ PASSED ] 9 tests. - 1/87 Test #1: GmxapiExternalInterfaceTests .............. Passed 1.08 sec + 1/87 Test #1: GmxapiExternalInterfaceTests .............. Passed 3.16 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -7460,7 +7496,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to 1039050657 +2: Setting the LD random seed to -1275356429 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7479,7 +7515,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (96 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (553 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -7498,7 +7534,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -3175957 +2: Setting the LD random seed to -140181636 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7517,13 +7553,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (86 ms) -2: [----------] 2 tests from GmxApiTest (182 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (290 ms) +2: [----------] 2 tests from GmxApiTest (844 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (198 ms total) +2: [==========] 2 tests from 1 test suite ran. (875 ms total) 2: [ PASSED ] 2 tests. - 2/87 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.21 sec + 2/87 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.90 sec test 3 Start 3: NbLibListedForcesTests @@ -7548,8 +7584,8 @@ 3: [ RUN ] NBlibTest.EndToEndListedComparison 3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (11 ms) -3: [----------] 8 tests from NBlibTest (11 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (12 ms) +3: [----------] 8 tests from NBlibTest (14 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -7558,12 +7594,12 @@ 3: 3: [----------] 1 test from FourCenter 3: [ RUN ] FourCenter.ListedForcesProperDihedralTest -3: [ OK ] FourCenter.ListedForcesProperDihedralTest (0 ms) -3: [----------] 1 test from FourCenter (0 ms total) +3: [ OK ] FourCenter.ListedForcesProperDihedralTest (3 ms) +3: [----------] 1 test from FourCenter (3 ms total) 3: 3: [----------] 7 tests from ThreeCenter 3: [ RUN ] ThreeCenter.ListedForcesG96AngleTest -3: [ OK ] ThreeCenter.ListedForcesG96AngleTest (0 ms) +3: [ OK ] ThreeCenter.ListedForcesG96AngleTest (1 ms) 3: [ RUN ] ThreeCenter.ListedForcesHarmonicAngleTest 3: [ OK ] ThreeCenter.ListedForcesHarmonicAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesLinearAngleTest @@ -7576,7 +7612,7 @@ 3: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesRestrictedAngleTest 3: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms) -3: [----------] 7 tests from ThreeCenter (0 ms total) +3: [----------] 7 tests from ThreeCenter (6 ms total) 3: 3: [----------] 5 tests from TwoCenter 3: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest @@ -7588,12 +7624,12 @@ 3: [ RUN ] TwoCenter.ListedForcesMorseBondTest 3: [ OK ] TwoCenter.ListedForcesMorseBondTest (0 ms) 3: [ RUN ] TwoCenter.ListedForcesFeneBondTest -3: [ OK ] TwoCenter.ListedForcesFeneBondTest (0 ms) -3: [----------] 5 tests from TwoCenter (0 ms total) +3: [ OK ] TwoCenter.ListedForcesFeneBondTest (6 ms) +3: [----------] 5 tests from TwoCenter (9 ms total) 3: 3: [----------] 5 tests from ListedExampleData 3: [ RUN ] ListedExampleData.ComputeHarmonicBondForces -3: [ OK ] ListedExampleData.ComputeHarmonicBondForces (0 ms) +3: [ OK ] ListedExampleData.ComputeHarmonicBondForces (1 ms) 3: [ RUN ] ListedExampleData.ComputeHarmonicBondEnergies 3: [ OK ] ListedExampleData.ComputeHarmonicBondEnergies (0 ms) 3: [ RUN ] ListedExampleData.ComputeHarmonicAngleForces @@ -7602,12 +7638,12 @@ 3: [ OK ] ListedExampleData.CanReduceForces (0 ms) 3: [ RUN ] ListedExampleData.CanReduceEnergies 3: [ OK ] ListedExampleData.CanReduceEnergies (0 ms) -3: [----------] 5 tests from ListedExampleData (0 ms total) +3: [----------] 5 tests from ListedExampleData (4 ms total) 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading -3: [ OK ] LinearChainDataFixture.Multithreading (0 ms) -3: [----------] 1 test from LinearChainDataFixture (0 ms total) +3: [ OK ] LinearChainDataFixture.Multithreading (27 ms) +3: [----------] 1 test from LinearChainDataFixture (27 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion @@ -7687,9 +7723,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (13 ms total) +3: [==========] 44 tests from 22 test suites ran. (66 ms total) 3: [ PASSED ] 44 tests. - 3/87 Test #3: NbLibListedForcesTests .................... Passed 0.02 sec + 3/87 Test #3: NbLibListedForcesTests .................... Passed 0.08 sec test 4 Start 4: NbLibSamplesTestArgon @@ -7700,7 +7736,7 @@ 4: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 4: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 4/87 Test #4: NbLibSamplesTestArgon ..................... Passed 0.01 sec + 4/87 Test #4: NbLibSamplesTestArgon ..................... Passed 0.02 sec test 5 Start 5: NbLibSamplesTestMethaneWater @@ -7709,7 +7745,7 @@ 5: Test timeout computed to be: 1500 5: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 5: final position of particle 9: x 77.358398 y 5.324913 z -80.600098 - 5/87 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.01 sec + 5/87 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.08 sec test 6 Start 6: NbLibUtilTests @@ -7727,14 +7763,14 @@ 6: [ OK ] NBlibTest.checkNumericValuesHasInf (0 ms) 6: [ RUN ] NBlibTest.GeneratedVelocitiesAreCorrect 6: Velocities were taken from a Maxwell distribution at 300 K -6: [ OK ] NBlibTest.GeneratedVelocitiesAreCorrect (0 ms) +6: [ OK ] NBlibTest.GeneratedVelocitiesAreCorrect (1 ms) 6: [ RUN ] NBlibTest.generateVelocitySize 6: Velocities were taken from a Maxwell distribution at 300 K 6: [ OK ] NBlibTest.generateVelocitySize (0 ms) 6: [ RUN ] NBlibTest.generateVelocityCheckNumbers 6: Velocities were taken from a Maxwell distribution at 300 K 6: [ OK ] NBlibTest.generateVelocityCheckNumbers (0 ms) -6: [----------] 6 tests from NBlibTest (0 ms total) +6: [----------] 6 tests from NBlibTest (1 ms total) 6: 6: [----------] 10 tests from NblibTraitsUtils 6: [ RUN ] NblibTraitsUtils.FuseTwo @@ -7760,9 +7796,9 @@ 6: [----------] 10 tests from NblibTraitsUtils (0 ms total) 6: 6: [----------] Global test environment tear-down -6: [==========] 16 tests from 2 test suites ran. (0 ms total) +6: [==========] 16 tests from 2 test suites ran. (1 ms total) 6: [ PASSED ] 16 tests. - 6/87 Test #6: NbLibUtilTests ............................ Passed 0.01 sec + 6/87 Test #6: NbLibUtilTests ............................ Passed 0.03 sec test 7 Start 7: NbLibSetupTests @@ -7811,7 +7847,7 @@ 7: [ RUN ] NBlibTest.AtWorks 7: [ OK ] NBlibTest.AtWorks (0 ms) 7: [ RUN ] NBlibTest.AtThrows -7: [ OK ] NBlibTest.AtThrows (0 ms) +7: [ OK ] NBlibTest.AtThrows (2 ms) 7: [ RUN ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass 7: [ OK ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass (0 ms) 7: [ RUN ] NBlibTest.MoleculeDontThrowsSameParticleTypeNameDifferentMass @@ -7837,7 +7873,7 @@ 7: [ RUN ] NBlibTest.TopologyHasExclusions 7: [ OK ] NBlibTest.TopologyHasExclusions (0 ms) 7: [ RUN ] NBlibTest.TopologyHasSequencing -7: [ OK ] NBlibTest.TopologyHasSequencing (0 ms) +7: [ OK ] NBlibTest.TopologyHasSequencing (2 ms) 7: [ RUN ] NBlibTest.TopologyCanAggregateBonds 7: [ OK ] NBlibTest.TopologyCanAggregateBonds (0 ms) 7: [ RUN ] NBlibTest.TopologyCanSequencePairIDs @@ -7856,7 +7892,7 @@ 7: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 7: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 7: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -7: [----------] 41 tests from NBlibTest (1 ms total) +7: [----------] 41 tests from NBlibTest (8 ms total) 7: 7: [----------] 15 tests from NbnxmSetupTest 7: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -7897,9 +7933,9 @@ 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 57 tests from 3 test suites ran. (1 ms total) +7: [==========] 57 tests from 3 test suites ran. (9 ms total) 7: [ PASSED ] 57 tests. - 7/87 Test #7: NbLibSetupTests ........................... Passed 0.03 sec + 7/87 Test #7: NbLibSetupTests ........................... Passed 0.08 sec test 8 Start 8: NbLibTprTests @@ -7942,7 +7978,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (16 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (31 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -7986,7 +8022,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (15 ms) +8: [ OK ] TprReaderTest.Spc2Reads (27 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -8020,7 +8056,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (16 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (20 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -8054,13 +8090,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (15 ms) -8: [----------] 4 tests from TprReaderTest (64 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (26 ms) +8: [----------] 4 tests from TprReaderTest (107 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (78 ms total) +8: [==========] 4 tests from 1 test suite ran. (143 ms total) 8: [ PASSED ] 4 tests. - 8/87 Test #8: NbLibTprTests ............................. Passed 0.09 sec + 8/87 Test #8: NbLibTprTests ............................. Passed 0.19 sec test 9 Start 9: NbLibIntegrationTests @@ -8073,13 +8109,13 @@ 9: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute 9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) 9: [ RUN ] NBlibTest.ArgonVirialsAreCorrect -9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) +9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (1 ms) 9: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect 9: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect -9: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (1 ms) +9: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.SpcMethanolForcesAreCorrect -9: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (0 ms) +9: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (4 ms) 9: [ RUN ] NBlibTest.ExpectedNumberOfForces 9: [ OK ] NBlibTest.ExpectedNumberOfForces (0 ms) 9: [ RUN ] NBlibTest.CanIntegrateSystem @@ -8110,12 +8146,12 @@ 9: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 9: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -9: [----------] 20 tests from NBlibTest (3 ms total) +9: [----------] 20 tests from NBlibTest (16 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 20 tests from 1 test suite ran. (3 ms total) +9: [==========] 20 tests from 1 test suite ran. (21 ms total) 9: [ PASSED ] 20 tests. - 9/87 Test #9: NbLibIntegrationTests ..................... Passed 0.01 sec + 9/87 Test #9: NbLibIntegrationTests ..................... Passed 0.04 sec test 10 Start 10: NbLibIntegratorTests @@ -8132,7 +8168,7 @@ 10: [----------] Global test environment tear-down 10: [==========] 1 test from 1 test suite ran. (0 ms total) 10: [ PASSED ] 1 test. -10/87 Test #10: NbLibIntegratorTests ...................... Passed 0.01 sec +10/87 Test #10: NbLibIntegratorTests ...................... Passed 0.03 sec test 11 Start 11: TestUtilsUnitTests @@ -8143,7 +8179,7 @@ 11: [----------] Global test environment set-up. 11: [----------] 10 tests from InteractiveTestHelperTest 11: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession -11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) +11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (2 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 11: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput @@ -8162,7 +8198,7 @@ 11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -11: [----------] 10 tests from InteractiveTestHelperTest (1 ms total) +11: [----------] 10 tests from InteractiveTestHelperTest (3 ms total) 11: 11: [----------] 34 tests from ReferenceDataTest 11: [ RUN ] ReferenceDataTest.HandlesSimpleData @@ -8182,7 +8218,7 @@ 11: [ RUN ] ReferenceDataTest.HandlesIncorrectData 11: [ OK ] ReferenceDataTest.HandlesIncorrectData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesIncorrectDataType -11: [ OK ] ReferenceDataTest.HandlesIncorrectDataType (2 ms) +11: [ OK ] ReferenceDataTest.HandlesIncorrectDataType (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesMissingData 11: [ OK ] ReferenceDataTest.HandlesMissingData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUncheckedData @@ -8202,7 +8238,7 @@ 11: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectValue 11: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectValue (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectType -11: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (2 ms) +11: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesMissingReferenceDataFile 11: [ OK ] ReferenceDataTest.HandlesMissingReferenceDataFile (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSpecialCharactersInStrings @@ -8232,8 +8268,8 @@ 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 34 tests from ReferenceDataTest (8 ms total) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (8 ms) +11: [----------] 34 tests from ReferenceDataTest (12 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -8275,9 +8311,9 @@ 11: [----------] 4 tests from XvgTests (0 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 59 tests from 5 test suites ran. (11 ms total) +11: [==========] 59 tests from 5 test suites ran. (16 ms total) 11: [ PASSED ] 59 tests. -11/87 Test #11: TestUtilsUnitTests ........................ Passed 0.02 sec +11/87 Test #11: TestUtilsUnitTests ........................ Passed 0.04 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -8288,13 +8324,13 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (0 ms) -12: [----------] 1 test from MpiSelfTest (0 ms total) +12: [ OK ] MpiSelfTest.Runs (24 ms) +12: [----------] 1 test from MpiSelfTest (24 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (0 ms total) +12: [==========] 1 test from 1 test suite ran. (24 ms total) 12: [ PASSED ] 1 test. -12/87 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.01 sec +12/87 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.05 sec test 13 Start 13: UtilityUnitTests @@ -8923,14 +8959,14 @@ 13: 13: [----------] 4 tests from KeyValueTreeSerializerTest 13: [ RUN ] KeyValueTreeSerializerTest.EmptyTree -13: [ OK ] KeyValueTreeSerializerTest.EmptyTree (0 ms) +13: [ OK ] KeyValueTreeSerializerTest.EmptyTree (5 ms) 13: [ RUN ] KeyValueTreeSerializerTest.SimpleObject -13: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) +13: [ OK ] KeyValueTreeSerializerTest.SimpleObject (1 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays -13: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) +13: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (1 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects -13: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) -13: [----------] 4 tests from KeyValueTreeSerializerTest (0 ms total) +13: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (1 ms) +13: [----------] 4 tests from KeyValueTreeSerializerTest (8 ms total) 13: 13: [----------] 7 tests from TreeValueTransformTest 13: [ RUN ] TreeValueTransformTest.SimpleTransforms @@ -8947,7 +8983,7 @@ 13: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 13: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) -13: [----------] 7 tests from TreeValueTransformTest (0 ms total) +13: [----------] 7 tests from TreeValueTransformTest (4 ms total) 13: 13: [----------] 1 test from TreeValueTransformErrorTest 13: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -8981,7 +9017,7 @@ 13: [ RUN ] LoggerTest.LogsToStream 13: [ OK ] LoggerTest.LogsToStream (0 ms) 13: [ RUN ] LoggerTest.LogsToFile -13: [ OK ] LoggerTest.LogsToFile (0 ms) +13: [ OK ] LoggerTest.LogsToFile (1 ms) 13: [ RUN ] LoggerTest.LevelFilteringWorks 13: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleStreams @@ -8989,8 +9025,8 @@ 13: [ RUN ] LoggerTest.LogsToMultipleFiles 13: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 13: [ RUN ] LoggerTest.LogsToStreamAndFile -13: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -13: [----------] 7 tests from LoggerTest (0 ms total) +13: [ OK ] LoggerTest.LogsToStreamAndFile (2 ms) +13: [----------] 7 tests from LoggerTest (7 ms total) 13: 13: [----------] 7 tests from MessageStringCollectorTest 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -9138,7 +9174,7 @@ 13: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks 13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesIndent -13: [ OK ] TextLineWrapperTest.HandlesIndent (0 ms) +13: [ OK ] TextLineWrapperTest.HandlesIndent (2 ms) 13: [ RUN ] TextLineWrapperTest.HandlesIndentWithEmptyLines 13: [ OK ] TextLineWrapperTest.HandlesIndentWithEmptyLines (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesHangingIndent @@ -9147,7 +9183,7 @@ 13: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) -13: [----------] 10 tests from TextLineWrapperTest (0 ms total) +13: [----------] 10 tests from TextLineWrapperTest (6 ms total) 13: 13: [----------] 3 tests from TemplateMPTest 13: [ RUN ] TemplateMPTest.DispatchTemplatedFunctionEnum @@ -9171,7 +9207,7 @@ 13: [ OK ] TextWriterTest.TracksNewlines (0 ms) 13: [ RUN ] TextWriterTest.PreservesTrailingWhitespace 13: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) -13: [----------] 6 tests from TextWriterTest (0 ms total) +13: [----------] 6 tests from TextWriterTest (3 ms total) 13: 13: [----------] 1 test from TypeTraitsTest 13: [ RUN ] TypeTraitsTest.IsIntegralConstant @@ -9249,7 +9285,7 @@ 13: 13: [----------] 11 tests from WithInputPaths/PathSearchTest 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 -13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 (0 ms) +13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 (1 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/1 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/1 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/2 @@ -9261,7 +9297,7 @@ 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/5 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/5 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/6 -13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/6 (0 ms) +13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/6 (4 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/7 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/7 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/8 @@ -9270,7 +9306,7 @@ 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) -13: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) +13: [----------] 11 tests from WithInputPaths/PathSearchTest (12 ms total) 13: 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -9290,12 +9326,12 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 400 tests from 62 test suites ran. (5 ms total) +13: [==========] 400 tests from 62 test suites ran. (44 ms total) 13: [ PASSED ] 400 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/87 Test #13: UtilityUnitTests .......................... Passed 0.02 sec +13/87 Test #13: UtilityUnitTests .......................... Passed 0.07 sec test 14 Start 14: UtilityMpiUnitTests @@ -9306,15 +9342,15 @@ 14: [----------] Global test environment set-up. 14: [----------] 2 tests from PhysicalNodeCommunicatorTest 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) +14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (7 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier -14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) +14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (3 ms) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (11 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (0 ms total) +14: [==========] 2 tests from 1 test suite ran. (11 ms total) 14: [ PASSED ] 2 tests. -14/87 Test #14: UtilityMpiUnitTests ....................... Passed 0.01 sec +14/87 Test #14: UtilityMpiUnitTests ....................... Passed 0.03 sec test 15 Start 15: GmxlibTests @@ -9325,7 +9361,7 @@ 15: [----------] Global test environment set-up. 15: [----------] 72 tests from NBInteraction/NonbondedFepTest 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 @@ -9343,7 +9379,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/8 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/8 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/9 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/9 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/9 (3 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/10 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/10 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/11 @@ -9357,7 +9393,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/15 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/15 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/16 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/16 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/16 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/17 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/17 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/18 @@ -9377,7 +9413,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/25 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/25 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/26 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (3 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/27 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/27 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/28 @@ -9399,7 +9435,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/36 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/36 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/37 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/37 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/37 (3 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/38 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/39 @@ -9433,7 +9469,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/53 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/53 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/54 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/54 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/54 (4 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/55 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/55 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/56 @@ -9447,7 +9483,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/60 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/61 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/61 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/61 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/62 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/62 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/63 @@ -9468,7 +9504,7 @@ 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (4 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (68 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -9476,19 +9512,19 @@ 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 -15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 (0 ms) +15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 (1 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 -15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 (0 ms) +15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 (1 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms) -15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) +15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (5 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (4 ms total) +15: [==========] 78 tests from 2 test suites ran. (74 ms total) 15: [ PASSED ] 78 tests. -15/87 Test #15: GmxlibTests ............................... Passed 0.02 sec +15/87 Test #15: GmxlibTests ............................... Passed 0.11 sec test 16 Start 16: MdlibUnitTest @@ -9518,25 +9554,25 @@ 16: 16: [----------] 6 tests from CalcvirTest 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBox -16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (0 ms) +16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (6 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew -16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (0 ms) +16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (1 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ -16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (0 ms) +16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (4 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ -16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (0 ms) -16: [----------] 6 tests from CalcvirTest (0 ms total) +16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (1 ms) +16: [----------] 6 tests from CalcvirTest (15 ms total) 16: 16: [----------] 2 tests from PrEbinTest 16: [ RUN ] PrEbinTest.HandlesAverages -16: [ OK ] PrEbinTest.HandlesAverages (1 ms) +16: [ OK ] PrEbinTest.HandlesAverages (3 ms) 16: [ RUN ] PrEbinTest.HandlesEmptyAverages 16: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -16: [----------] 2 tests from PrEbinTest (1 ms total) +16: [----------] 2 tests from PrEbinTest (4 ms total) 16: 16: [----------] 3 tests from EnergyDriftTracker 16: [ RUN ] EnergyDriftTracker.emptyWorks @@ -9611,8 +9647,8 @@ 16: 16: [----------] 1 test from UpdateGroupsCog 16: [ RUN ] UpdateGroupsCog.ComputesCogs -16: [ OK ] UpdateGroupsCog.ComputesCogs (0 ms) -16: [----------] 1 test from UpdateGroupsCog (0 ms total) +16: [ OK ] UpdateGroupsCog.ComputesCogs (3 ms) +16: [----------] 1 test from UpdateGroupsCog (3 ms total) 16: 16: [----------] 2 tests from WholeMoleculeTransform 16: [ RUN ] WholeMoleculeTransform.MakesMoleculesWhole @@ -9625,9 +9661,9 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (0 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (2 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 (0 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 (2 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 @@ -9637,7 +9673,7 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 (0 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 (1 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 @@ -9647,45 +9683,45 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (4 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (14 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (3 ms) -16: [----------] 14 tests from WithParameters/ConstraintsTest (8 ms total) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (13 ms) +16: [----------] 14 tests from WithParameters/ConstraintsTest (48 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (7 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (6 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 -16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) +16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (4 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (12 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (4 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (6 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (6 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (5 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (12 ms total) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (2 ms) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (66 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -9736,7 +9772,7 @@ 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/6 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 (0 ms) -16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (0 ms total) +16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (6 ms total) 16: 16: [----------] 14 tests from RegressionTests/CalculateAcceptanceWeightRangeRegression 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/0 @@ -9820,9 +9856,9 @@ 16: 16: [----------] 16 tests from WithParameters/LeapFrogTest 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/1 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/2 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/2 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/3 @@ -9830,32 +9866,32 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (5 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (3 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (3 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (3 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (7 ms total) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (3 ms) +16: [----------] 16 tests from WithParameters/LeapFrogTest (63 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 @@ -9879,7 +9915,7 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -9893,13 +9929,13 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 @@ -9909,7 +9945,7 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 @@ -9919,53 +9955,53 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1 @@ -10003,109 +10039,109 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (4 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 (4 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (8 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (4 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (7 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (4 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (8 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (4 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (4 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (7 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 (6 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 (5 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1 @@ -10134,121 +10170,121 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (3 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (391 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (22 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (7 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (9 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (7 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 (10 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (8 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_0 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_100 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__1 @@ -10278,117 +10314,117 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (10 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 (8 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (8 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (7 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (8 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__1 @@ -10417,7 +10453,7 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (27 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (620 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -10425,51 +10461,51 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (6 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 @@ -10477,59 +10513,59 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1 (6 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 @@ -10565,15 +10601,15 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 @@ -10581,23 +10617,23 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 @@ -10605,23 +10641,23 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 @@ -10629,33 +10665,33 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 @@ -10665,13 +10701,13 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__1 @@ -10700,11 +10736,11 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (7 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (221 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 @@ -10716,43 +10752,43 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 @@ -10762,49 +10798,49 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1 (1 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 (8 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_0 @@ -10812,7 +10848,7 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 @@ -10848,17 +10884,17 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 @@ -10866,33 +10902,33 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 @@ -10902,13 +10938,13 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 @@ -10920,15 +10956,15 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 @@ -10936,23 +10972,23 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_0 (5 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 (1 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 @@ -10983,7 +11019,7 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (8 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (226 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -10991,7 +11027,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (6 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 @@ -11001,17 +11037,17 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (4 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 @@ -11021,79 +11057,79 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (4 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (4 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (1 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_0 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_100 @@ -11135,29 +11171,29 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (4 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 @@ -11165,29 +11201,29 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (4 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 @@ -11197,27 +11233,27 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (5 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 @@ -11227,7 +11263,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1 (4 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_0 @@ -11237,7 +11273,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 (4 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__1 @@ -11266,11 +11302,11 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (4 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (228 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 @@ -11280,7 +11316,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (2 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 @@ -11290,13 +11326,13 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (2 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (6 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 @@ -11304,21 +11340,21 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (6 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 @@ -11330,17 +11366,17 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (1 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (2 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 @@ -11350,25 +11386,25 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (2 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_100 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__100 (6 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1e_07 @@ -11378,9 +11414,9 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__1 @@ -11410,7 +11446,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 @@ -11420,7 +11456,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (4 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 @@ -11428,9 +11464,9 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (1 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (2 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 @@ -11438,7 +11474,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 @@ -11452,75 +11488,75 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (2 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (2 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (2 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (2 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (4 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (2 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__100 (2 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (4 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_100 (2 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__100 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 (2 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (2 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 (1 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__1 @@ -11549,41 +11585,41 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (6 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (218 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (2 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/1 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (6 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (1 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/6 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (2 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (1 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (6 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (2 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (7 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -16: [----------] 13 tests from WithParameters/SettleTest (4 ms total) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (4 ms) +16: [----------] 13 tests from WithParameters/SettleTest (38 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 999 tests from 25 test suites ran. (95 ms total) +16: [==========] 999 tests from 25 test suites ran. (2156 ms total) 16: [ PASSED ] 999 tests. -16/87 Test #16: MdlibUnitTest ............................. Passed 0.15 sec +16/87 Test #16: MdlibUnitTest ............................. Passed 2.32 sec test 17 Start 17: AwhTest @@ -11613,10 +11649,10 @@ 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (1 ms) +17: [ OK ] BiasSharingTest.SharingWorks (2 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (1 ms) -17: [----------] 2 tests from BiasSharingTest (3 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (8 ms) +17: [----------] 2 tests from BiasSharingTest (11 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering @@ -11627,59 +11663,59 @@ 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (1 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (5 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (2 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (2 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -17: [----------] 8 tests from WithParameters/BiasTest (5 ms total) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (1 ms) +17: [----------] 8 tests from WithParameters/BiasTest (18 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) -17: [----------] 2 tests from WithParameters/BiasStateTest (0 ms total) +17: [----------] 2 tests from WithParameters/BiasStateTest (1 ms total) 17: 17: [----------] 1 test from WithParameters/UserInputTest 17: [ RUN ] WithParameters/UserInputTest.ParsesUser3DInput/0 17: [ OK ] WithParameters/UserInputTest.ParsesUser3DInput/0 (0 ms) -17: [----------] 1 test from WithParameters/UserInputTest (0 ms total) +17: [----------] 1 test from WithParameters/UserInputTest (4 ms total) 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (2 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (2 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (5 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (2 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (10 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (2 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (11 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (11 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (40 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (2 ms) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (3 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (7 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (11 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (21 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (31 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (35 ms total) +17: [==========] 27 tests from 10 test suites ran. (111 ms total) 17: [ PASSED ] 27 tests. -17/87 Test #17: AwhTest ................................... Passed 0.05 sec +17/87 Test #17: AwhTest ................................... Passed 0.14 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -11693,7 +11729,7 @@ 18: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 18: [ RUN ] DensityFittingTest.SingleAtom 18: [ OK ] DensityFittingTest.SingleAtom (0 ms) -18: [----------] 2 tests from DensityFittingTest (0 ms total) +18: [----------] 2 tests from DensityFittingTest (1 ms total) 18: 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest 18: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -11737,9 +11773,9 @@ 18: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 18 tests from 4 test suites ran. (0 ms total) +18: [==========] 18 tests from 4 test suites ran. (1 ms total) 18: [ PASSED ] 18 tests. -18/87 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.01 sec +18/87 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.02 sec test 19 Start 19: QMMMAppliedForcesUnitTest @@ -11752,10 +11788,10 @@ 19: [ RUN ] QMMMInputGeneratorTest.CanConstruct 19: [ OK ] QMMMInputGeneratorTest.CanConstruct (0 ms) 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBENoLink -19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (0 ms) +19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (5 ms) 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBEWithLink 19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (0 ms) -19: [----------] 3 tests from QMMMInputGeneratorTest (0 ms total) +19: [----------] 3 tests from QMMMInputGeneratorTest (6 ms total) 19: 19: [----------] 7 tests from QMMMTopologyPreprocessorTest 19: [ RUN ] QMMMTopologyPreprocessorTest.CanConstruct @@ -11784,7 +11820,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -19: Setting the LD random seed to -117981225 +19: Setting the LD random seed to 2143153115 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11795,7 +11831,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (9 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -11820,7 +11856,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -19: Setting the LD random seed to 1702885303 +19: Setting the LD random seed to -352364809 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11831,7 +11867,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (3 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (10 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -11856,7 +11892,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -19: Setting the LD random seed to -404897793 +19: Setting the LD random seed to -335544909 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11867,7 +11903,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (4 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (106 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -11892,7 +11928,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -19: Setting the LD random seed to -952418472 +19: Setting the LD random seed to -72352009 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -11912,7 +11948,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (11 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (158 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -11948,7 +11984,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -19: Setting the LD random seed to -542205123 +19: Setting the LD random seed to -303039555 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -11970,7 +12006,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (7 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (25 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -11994,7 +12030,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -19: Setting the LD random seed to -4751910 +19: Setting the LD random seed to -18878465 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -12006,8 +12042,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (34 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (106 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (414 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -12015,9 +12051,9 @@ 19: [ RUN ] QMMMOptionsTest.OptionSetsActive 19: [ OK ] QMMMOptionsTest.OptionSetsActive (0 ms) 19: [ RUN ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive -19: [ OK ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) +19: [ OK ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive (7 ms) 19: [ RUN ] QMMMOptionsTest.OutputDefaultValuesWhenActive -19: [ OK ] QMMMOptionsTest.OutputDefaultValuesWhenActive (0 ms) +19: [ OK ] QMMMOptionsTest.OutputDefaultValuesWhenActive (1 ms) 19: [ RUN ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup 19: [ OK ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup @@ -12027,8 +12063,8 @@ 19: [ RUN ] QMMMOptionsTest.InternalsToKvtAndBack 19: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 19: [ RUN ] QMMMOptionsTest.CP2KInputProcessing -19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) -19: [----------] 9 tests from QMMMOptionsTest (0 ms total) +19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (1 ms) +19: [----------] 9 tests from QMMMOptionsTest (21 ms total) 19: 19: [----------] 1 test from QMMMForceProviderTest 19: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -12041,9 +12077,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (35 ms total) +19: [==========] 21 tests from 5 test suites ran. (443 ms total) 19: [ PASSED ] 21 tests. -19/87 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.04 sec +19/87 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.46 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -12090,7 +12126,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -20: Setting the LD random seed to -1073770498 +20: Setting the LD random seed to -532481 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12101,10 +12137,10 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (3 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (16 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -20: [----------] 6 tests from ColvarsOptionsTest (3 ms total) +20: [----------] 6 tests from ColvarsOptionsTest (19 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -12131,7 +12167,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -20: Setting the LD random seed to 1308160767 +20: Setting the LD random seed to -439355441 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12142,7 +12178,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (4 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (2 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -12167,7 +12203,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -20: Setting the LD random seed to -10571829 +20: Setting the LD random seed to -69324865 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12178,7 +12214,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (6 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (37 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -12203,7 +12239,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -20: Setting the LD random seed to -1048705 +20: Setting the LD random seed to 2079295487 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12214,7 +12250,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (8 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -12239,7 +12275,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -20: Setting the LD random seed to -1352974469 +20: Setting the LD random seed to -179920905 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12250,8 +12286,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (2 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (17 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (7 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (56 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -12280,7 +12316,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -20: Setting the LD random seed to 2125987261 +20: Setting the LD random seed to -2695433 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12291,7 +12327,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (9 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (2 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -12316,7 +12352,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -20: Setting the LD random seed to -38017281 +20: Setting the LD random seed to -1115685377 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12352,7 +12388,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -20: Setting the LD random seed to 2058035198 +20: Setting the LD random seed to -340428918 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12363,7 +12399,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (41 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (59 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -12388,7 +12424,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -20: Setting the LD random seed to -404751410 +20: Setting the LD random seed to -58788929 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -12408,13 +12444,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (24 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (84 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (95 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (167 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 16 tests from 4 test suites ran. (105 ms total) +20: [==========] 16 tests from 4 test suites ran. (243 ms total) 20: [ PASSED ] 16 tests. -20/87 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.12 sec +20/87 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.27 sec test 21 Start 21: AppliedForcesUnitTest @@ -12433,9 +12469,9 @@ 21: [----------] 3 tests from ElectricFieldTest (0 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 3 tests from 1 test suite ran. (0 ms total) +21: [==========] 3 tests from 1 test suite ran. (5 ms total) 21: [ PASSED ] 3 tests. -21/87 Test #21: AppliedForcesUnitTest ..................... Passed 0.01 sec +21/87 Test #21: AppliedForcesUnitTest ..................... Passed 0.02 sec test 22 Start 22: ListedForcesTest @@ -12446,13 +12482,13 @@ 22: [----------] Global test environment set-up. 22: [----------] 24 tests from Bond/ListedForcesTest 22: [ RUN ] Bond/ListedForcesTest.Ifunc/0 -22: [ OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/0 (1 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/1 22: [ OK ] Bond/ListedForcesTest.Ifunc/1 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/2 22: [ OK ] Bond/ListedForcesTest.Ifunc/2 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/3 -22: [ OK ] Bond/ListedForcesTest.Ifunc/3 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/3 (3 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/4 22: [ OK ] Bond/ListedForcesTest.Ifunc/4 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/5 @@ -12472,9 +12508,9 @@ 22: [ RUN ] Bond/ListedForcesTest.Ifunc/12 22: [ OK ] Bond/ListedForcesTest.Ifunc/12 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/13 -22: [ OK ] Bond/ListedForcesTest.Ifunc/13 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/13 (2 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/14 -22: [ OK ] Bond/ListedForcesTest.Ifunc/14 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/14 (2 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/15 22: [ OK ] Bond/ListedForcesTest.Ifunc/15 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/16 @@ -12493,7 +12529,7 @@ 22: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/23 22: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -22: [----------] 24 tests from Bond/ListedForcesTest (1 ms total) +22: [----------] 24 tests from Bond/ListedForcesTest (29 ms total) 22: 22: [----------] 33 tests from Angle/ListedForcesTest 22: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -12549,7 +12585,7 @@ 22: [ RUN ] Angle/ListedForcesTest.Ifunc/25 22: [ OK ] Angle/ListedForcesTest.Ifunc/25 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/26 -22: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/26 (2 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/27 22: [ OK ] Angle/ListedForcesTest.Ifunc/27 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/28 @@ -12562,183 +12598,183 @@ 22: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/32 22: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -22: [----------] 33 tests from Angle/ListedForcesTest (2 ms total) +22: [----------] 33 tests from Angle/ListedForcesTest (23 ms total) 22: 22: [----------] 18 tests from Dihedral/ListedForcesTest 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/1 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (3 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/2 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (1 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/3 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/3 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/3 (3 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/4 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (3 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/5 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (4 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/6 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (1 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/7 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (2 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/8 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (3 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/9 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (4 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/10 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (3 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/11 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/11 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/11 (4 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/12 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/12 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/12 (3 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/13 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (2 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (4 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/14 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (3 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/15 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (6 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/16 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (3 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -22: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (3 ms) +22: [----------] 18 tests from Dihedral/ListedForcesTest (63 ms total) 22: 22: [----------] 12 tests from Polarize/ListedForcesTest 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/0 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/0 (4 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/1 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/1 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/1 (4 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/2 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (4 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/3 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/3 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/3 (3 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/4 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (3 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/5 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (4 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/6 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (3 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/7 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (3 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/8 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (4 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/9 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (8 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/10 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (3 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -22: [----------] 12 tests from Polarize/ListedForcesTest (0 ms total) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (3 ms) +22: [----------] 12 tests from Polarize/ListedForcesTest (52 ms total) 22: 22: [----------] 18 tests from Restraints/ListedForcesTest 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (4 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/1 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (1 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/2 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (2 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (1 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/3 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (2 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/4 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (3 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/5 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/5 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/5 (4 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/6 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/6 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/6 (3 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/7 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (4 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/8 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (3 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/9 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (4 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/10 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (3 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/11 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/11 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/11 (4 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/12 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/12 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/12 (3 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/13 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/13 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/13 (4 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/14 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/14 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/14 (3 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/15 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (4 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/16 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (3 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -22: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (6 ms) +22: [----------] 18 tests from Restraints/ListedForcesTest (68 ms total) 22: 22: [----------] 3 tests from BondZeroLength/ListedForcesTest 22: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 -22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/0 (0 ms) +22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/0 (1 ms) 22: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/1 -22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/1 (0 ms) +22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/1 (3 ms) 22: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/2 -22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/2 (0 ms) -22: [----------] 3 tests from BondZeroLength/ListedForcesTest (0 ms total) +22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/2 (4 ms) +22: [----------] 3 tests from BondZeroLength/ListedForcesTest (9 ms total) 22: 22: [----------] 3 tests from AngleZero/ListedForcesTest 22: [ RUN ] AngleZero/ListedForcesTest.Ifunc/0 -22: [ OK ] AngleZero/ListedForcesTest.Ifunc/0 (0 ms) +22: [ OK ] AngleZero/ListedForcesTest.Ifunc/0 (3 ms) 22: [ RUN ] AngleZero/ListedForcesTest.Ifunc/1 -22: [ OK ] AngleZero/ListedForcesTest.Ifunc/1 (0 ms) +22: [ OK ] AngleZero/ListedForcesTest.Ifunc/1 (4 ms) 22: [ RUN ] AngleZero/ListedForcesTest.Ifunc/2 -22: [ OK ] AngleZero/ListedForcesTest.Ifunc/2 (0 ms) -22: [----------] 3 tests from AngleZero/ListedForcesTest (0 ms total) +22: [ OK ] AngleZero/ListedForcesTest.Ifunc/2 (3 ms) +22: [----------] 3 tests from AngleZero/ListedForcesTest (11 ms total) 22: 22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/0 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (4 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/1 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (3 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/2 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (3 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/3 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/3 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/3 (6 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/4 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/4 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/4 (3 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/5 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/5 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/5 (4 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/6 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/6 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/6 (3 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/7 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/7 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/7 (4 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/8 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/8 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/8 (3 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/9 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/9 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/9 (3 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/10 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (4 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (0 ms total) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (3 ms) +22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (49 ms total) 22: 22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 (4 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/1 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/1 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/1 (4 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/2 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/2 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/2 (3 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/3 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/3 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/3 (3 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/4 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/4 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/4 (8 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 (3 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 (3 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (4 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (1 ms) +22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (38 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 132 tests from 9 test suites ran. (13 ms total) +22: [==========] 132 tests from 9 test suites ran. (347 ms total) 22: [ PASSED ] 132 tests. -22/87 Test #22: ListedForcesTest .......................... Passed 0.03 sec +22/87 Test #22: ListedForcesTest .......................... Passed 0.37 sec test 23 Start 23: NbnxmTests @@ -12792,13 +12828,13 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (16 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (17 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (14 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (23 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB @@ -12828,86 +12864,86 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (19 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (17 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (18 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (24 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (23 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (15 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (17 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (22 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (18 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (16 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (1 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (5 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (1 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (14 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (12 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (10 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (6 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (17 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (15 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (10 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (6 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (6 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (10 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (6 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (1 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (6 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (6 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) -23: [----------] 60 tests from NbnxmKernelTest (95 ms total) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (10 ms) +23: [----------] 60 tests from NbnxmKernelTest (451 ms total) 23: 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest 23: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 @@ -12917,9 +12953,9 @@ 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 80 tests from 3 test suites ran. (95 ms total) +23: [==========] 80 tests from 3 test suites ran. (452 ms total) 23: [ PASSED ] 80 tests. -23/87 Test #23: NbnxmTests ................................ Passed 0.12 sec +23/87 Test #23: NbnxmTests ................................ Passed 0.51 sec test 24 Start 24: CommandLineUnitTests @@ -12930,33 +12966,33 @@ 24: [----------] Global test environment set-up. 24: [----------] 3 tests from CommandLineHelpModuleTest 24: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp -24: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) +24: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (10 ms) 24: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic -24: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) +24: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (3 ms) 24: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -24: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -24: [----------] 3 tests from CommandLineHelpModuleTest (0 ms total) +24: [ OK ] CommandLineHelpModuleTest.ExportsHelp (2 ms) +24: [----------] 3 tests from CommandLineHelpModuleTest (16 ms total) 24: 24: [----------] 7 tests from CommandLineHelpWriterTest 24: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes -24: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (1 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (3 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables -24: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (0 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (3 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions -24: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (0 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (3 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesLongOptions -24: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (0 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (3 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesOptionGroups -24: [ OK ] CommandLineHelpWriterTest.HandlesOptionGroups (0 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesOptionGroups (3 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesHelpText -24: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (4 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues -24: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -24: [----------] 7 tests from CommandLineHelpWriterTest (2 ms total) +24: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (4 ms) +24: [----------] 7 tests from CommandLineHelpWriterTest (27 ms total) 24: 24: [----------] 6 tests from CommandLineModuleManagerTest 24: [ RUN ] CommandLineModuleManagerTest.RunsModule -24: [ OK ] CommandLineModuleManagerTest.RunsModule (0 ms) +24: [ OK ] CommandLineModuleManagerTest.RunsModule (3 ms) 24: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelp 24: [ OK ] CommandLineModuleManagerTest.RunsModuleHelp (0 ms) 24: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet @@ -12967,7 +13003,7 @@ 24: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule (0 ms) 24: [ RUN ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames 24: [ OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (0 ms) -24: [----------] 6 tests from CommandLineModuleManagerTest (0 ms total) +24: [----------] 6 tests from CommandLineModuleManagerTest (4 ms total) 24: 24: [----------] 13 tests from CommandLineParserTest 24: [ RUN ] CommandLineParserTest.HandlesSingleValues @@ -13008,10 +13044,10 @@ 24: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory 24: [ OK ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory (0 ms) 24: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink -24: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (0 ms) +24: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (2 ms) 24: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 24: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) -24: [----------] 6 tests from CommandLineProgramContextTest (0 ms total) +24: [----------] 6 tests from CommandLineProgramContextTest (2 ms total) 24: 24: [----------] 3 tests from OutputNamesTest 24: [ RUN ] OutputNamesTest.CanBeSuffixed @@ -13058,7 +13094,7 @@ 24: [ RUN ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified 24: [ OK ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified (0 ms) 24: [ RUN ] ParseCommonArgsTest.HandlesCompressedFiles -24: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (0 ms) +24: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (10 ms) 24: [ RUN ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension 24: Value is /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests/Testing/Temporary/ParseCommonArgsTest_AcceptsUnknownTrajectoryExtension.foo 24: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) @@ -13068,12 +13104,12 @@ 24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (1 ms) 24: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 24: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -24: [----------] 22 tests from ParseCommonArgsTest (2 ms total) +24: [----------] 22 tests from ParseCommonArgsTest (13 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 60 tests from 7 test suites ran. (6 ms total) +24: [==========] 60 tests from 7 test suites ran. (64 ms total) 24: [ PASSED ] 60 tests. -24/87 Test #24: CommandLineUnitTests ...................... Passed 0.02 sec +24/87 Test #24: CommandLineUnitTests ...................... Passed 0.09 sec test 25 Start 25: DomDecTests @@ -13109,7 +13145,7 @@ 25: [----------] Global test environment tear-down 25: [==========] 9 tests from 2 test suites ran. (0 ms total) 25: [ PASSED ] 9 tests. -25/87 Test #25: DomDecTests ............................... Passed 0.01 sec +25/87 Test #25: DomDecTests ............................... Passed 0.02 sec test 26 Start 26: DomDecMpiTests @@ -13120,19 +13156,19 @@ 26: [----------] Global test environment set-up. 26: [----------] 4 tests from HaloExchangeTest 26: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) +26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (1 ms) 26: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses -26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) +26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (3 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim -26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) +26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (23 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) -26: [----------] 4 tests from HaloExchangeTest (1 ms total) +26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (3 ms) +26: [----------] 4 tests from HaloExchangeTest (33 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 4 tests from 1 test suite ran. (1 ms total) +26: [==========] 4 tests from 1 test suite ran. (33 ms total) 26: [ PASSED ] 4 tests. -26/87 Test #26: DomDecMpiTests ............................ Passed 0.02 sec +26/87 Test #26: DomDecMpiTests ............................ Passed 0.07 sec test 27 Start 27: EwaldUnitTests @@ -13158,97 +13194,97 @@ 27: 27: [----------] 108 tests from Pme_SplineAndSpreadTest 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (65 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (12 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (4 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (11 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (6 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (9 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (17 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (4 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (7 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (16 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread @@ -13260,120 +13296,120 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (13 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (6 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (4 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (18 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (11 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (7 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (13 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (9 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (11 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (9 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (17 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (10 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (6 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (17 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -27: [----------] 108 tests from Pme_SplineAndSpreadTest (62 ms total) +27: [----------] 108 tests from Pme_SplineAndSpreadTest (475 ms total) 27: 27: [----------] 64 tests from Pme_SolveTest 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13389,7 +13425,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (6 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13405,7 +13441,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (7 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13421,7 +13457,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (4 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13437,7 +13473,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (3 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13453,7 +13489,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13469,7 +13505,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (3 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13485,7 +13521,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (10 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13501,7 +13537,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (3 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13517,7 +13553,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (2 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13533,7 +13569,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (6 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13549,7 +13585,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13565,7 +13601,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (3 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13581,7 +13617,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13597,7 +13633,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (4 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13613,7 +13649,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13629,10 +13665,10 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (5 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -27: [----------] 64 tests from Pme_SolveTest (9 ms total) +27: [----------] 64 tests from Pme_SolveTest (82 ms total) 27: 27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13648,7 +13684,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13664,7 +13700,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (7 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13680,7 +13716,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (2 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13696,7 +13732,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (2 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (4 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13712,7 +13748,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (4 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13728,7 +13764,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13744,7 +13780,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13760,10 +13796,10 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (4 ms total) +27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (35 ms total) 27: 27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -13779,7 +13815,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (8 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -13795,7 +13831,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (2 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -13811,7 +13847,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (1 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (2 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -13827,7 +13863,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (3 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -13843,7 +13879,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (3 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -13859,7 +13895,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (10 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -13875,7 +13911,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (3 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -13891,10 +13927,10 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (3 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (5 ms total) +27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (40 ms total) 27: 27: [----------] 64 tests from PmeDiffEps_SolveTest 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13910,7 +13946,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (2 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13926,7 +13962,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (3 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13942,7 +13978,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13958,7 +13994,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (2 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (3 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13974,7 +14010,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13990,7 +14026,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (8 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14006,7 +14042,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -14022,7 +14058,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (3 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14038,7 +14074,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -14054,7 +14090,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (4 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14070,7 +14106,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -14086,7 +14122,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (7 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14102,7 +14138,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -14118,7 +14154,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (2 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14134,7 +14170,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -14150,157 +14186,157 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (3 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -27: [----------] 64 tests from PmeDiffEps_SolveTest (9 ms total) +27: [----------] 64 tests from PmeDiffEps_SolveTest (68 ms total) 27: 27: [----------] 72 tests from Pme_GatherTest 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom (10 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (1 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom (2 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (2 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom (6 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (2 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (6 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (2 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (6 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (2 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (9 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom (3 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (4 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -27: [----------] 72 tests from Pme_GatherTest (15 ms total) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (3 ms) +27: [----------] 72 tests from Pme_GatherTest (297 ms total) 27: 27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -14310,64 +14346,64 @@ 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 -27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (0 ms) +27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) 27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (1 ms total) 27: 27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (8 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (4 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (8 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (8 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (5 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (6 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (7 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (2 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (8 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (2 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (4 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (8 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (8 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (4 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (8 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) -27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (27 ms total) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (3 ms) +27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (131 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 407 tests from 9 test suites ran. (136 ms total) +27: [==========] 407 tests from 9 test suites ran. (1134 ms total) 27: [ PASSED ] 311 tests. 27: [ SKIPPED ] 96 tests, listed below: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14466,7 +14502,7 @@ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -27/87 Test #27: EwaldUnitTests ............................ Passed 0.16 sec +27/87 Test #27: EwaldUnitTests ............................ Passed 1.20 sec test 28 Start 28: FFTUnitTests @@ -14477,50 +14513,50 @@ 28: [----------] Global test environment set-up. 28: [----------] 2 tests from ManyFFTTest 28: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (3 ms) +28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (14 ms) 28: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (11 ms) -28: [----------] 2 tests from ManyFFTTest (14 ms total) +28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (30 ms) +28: [----------] 2 tests from ManyFFTTest (45 ms total) 28: 28: [----------] 1 test from FFTTest 28: [ RUN ] FFTTest.Real2DLength18_15Test -28: [ OK ] FFTTest.Real2DLength18_15Test (2 ms) -28: [----------] 1 test from FFTTest (2 ms total) +28: [ OK ] FFTTest.Real2DLength18_15Test (8 ms) +28: [----------] 1 test from FFTTest (8 ms total) 28: 28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (2 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (5 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (7 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (3 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (5 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (11 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (2 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (3 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (4 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (5 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (12 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (6 ms) -28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (20 ms total) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (19 ms) +28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (78 ms total) 28: 28: [----------] 2 tests from Works/ParameterizedFFTTest3D 28: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 -28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) +28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (7 ms) 28: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) -28: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) +28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (3 ms) +28: [----------] 2 tests from Works/ParameterizedFFTTest3D (10 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 15 tests from 4 test suites ran. (39 ms total) +28: [==========] 15 tests from 4 test suites ran. (143 ms total) 28: [ PASSED ] 15 tests. -28/87 Test #28: FFTUnitTests .............................. Passed 0.07 sec +28/87 Test #28: FFTUnitTests .............................. Passed 0.20 sec test 29 Start 29: GpuUtilsUnitTests @@ -14726,7 +14762,7 @@ 29: [----------] Global test environment tear-down 29: [==========] 64 tests from 22 test suites ran. (0 ms total) 29: [ PASSED ] 64 tests. -29/87 Test #29: GpuUtilsUnitTests ......................... Passed 0.03 sec +29/87 Test #29: GpuUtilsUnitTests ......................... Passed 0.07 sec test 30 Start 30: HardwareUnitTests @@ -14737,19 +14773,19 @@ 30: [----------] Global test environment set-up. 30: [----------] 1 test from CpuInfoTest 30: [ RUN ] CpuInfoTest.SupportLevel -30: [ OK ] CpuInfoTest.SupportLevel (2 ms) -30: [----------] 1 test from CpuInfoTest (2 ms total) +30: [ OK ] CpuInfoTest.SupportLevel (0 ms) +30: [----------] 1 test from CpuInfoTest (0 ms total) 30: 30: [----------] 4 tests from HardwareTopologyTest 30: [ RUN ] HardwareTopologyTest.Execute -30: [ OK ] HardwareTopologyTest.Execute (11 ms) +30: [ OK ] HardwareTopologyTest.Execute (22 ms) 30: [ RUN ] HardwareTopologyTest.HwlocExecute -30: [ OK ] HardwareTopologyTest.HwlocExecute (11 ms) +30: [ OK ] HardwareTopologyTest.HwlocExecute (39 ms) 30: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -30: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (11 ms) +30: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (24 ms) 30: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (11 ms) -30: [----------] 4 tests from HardwareTopologyTest (47 ms total) +30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (27 ms) +30: [----------] 4 tests from HardwareTopologyTest (122 ms total) 30: 30: [----------] 1 test from DevicesManagerTest 30: [ RUN ] DevicesManagerTest.Serialization @@ -14758,56 +14794,56 @@ 30: 30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (41 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (3 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (3 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (3 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (1 ms total) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (4 ms) +30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (58 ms total) 30: 30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (2 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (39 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (6 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (2 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (2 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (4 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (6 ms total) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (3 ms) +30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (58 ms total) 30: 30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 30: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (35 ms) 30: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) -30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) +30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (27 ms) +30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (63 ms total) 30: 30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 30: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) +30: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (201 ms) +30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (201 ms total) 30: 30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 30: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (0 ms total) +30: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (271 ms) +30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (271 ms total) 30: 30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 30: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) +30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (394 ms) +30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (394 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 21 tests from 9 test suites ran. (62 ms total) +30: [==========] 21 tests from 9 test suites ran. (1178 ms total) 30: [ PASSED ] 21 tests. -30/87 Test #30: HardwareUnitTests ......................... Passed 0.07 sec +30/87 Test #30: HardwareUnitTests ......................... Passed 1.20 sec test 31 Start 31: MathUnitTests @@ -14904,20 +14940,20 @@ 31: [ RUN ] DensitySimilarityTest.RelativeEntropyIsCorrect 31: [ OK ] DensitySimilarityTest.RelativeEntropyIsCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect -31: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) +31: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (2 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (12 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (30 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (11 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (34 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect -31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (6 ms) 31: [ RUN ] DensitySimilarityTest.NormalizationCorrect 31: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 31: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -31: [----------] 14 tests from DensitySimilarityTest (25 ms total) +31: [----------] 14 tests from DensitySimilarityTest (75 ms total) 31: 31: [----------] 6 tests from StructureSimilarityTest 31: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -14955,48 +14991,48 @@ 31: 31: [----------] 21 tests from FunctionTest 31: [ RUN ] FunctionTest.StaticLog2 -31: [ OK ] FunctionTest.StaticLog2 (0 ms) +31: [ OK ] FunctionTest.StaticLog2 (3 ms) 31: [ RUN ] FunctionTest.Log2I32Bit -31: [ OK ] FunctionTest.Log2I32Bit (0 ms) +31: [ OK ] FunctionTest.Log2I32Bit (3 ms) 31: [ RUN ] FunctionTest.Log2I64Bit -31: [ OK ] FunctionTest.Log2I64Bit (0 ms) +31: [ OK ] FunctionTest.Log2I64Bit (3 ms) 31: [ RUN ] FunctionTest.GreatestCommonDivisor 31: [ OK ] FunctionTest.GreatestCommonDivisor (0 ms) 31: [ RUN ] FunctionTest.InvsqrtFloat -31: [ OK ] FunctionTest.InvsqrtFloat (0 ms) +31: [ OK ] FunctionTest.InvsqrtFloat (4 ms) 31: [ RUN ] FunctionTest.InvsqrtDouble -31: [ OK ] FunctionTest.InvsqrtDouble (0 ms) +31: [ OK ] FunctionTest.InvsqrtDouble (3 ms) 31: [ RUN ] FunctionTest.InvsqrtInteger -31: [ OK ] FunctionTest.InvsqrtInteger (0 ms) +31: [ OK ] FunctionTest.InvsqrtInteger (3 ms) 31: [ RUN ] FunctionTest.InvcbrtFloat -31: [ OK ] FunctionTest.InvcbrtFloat (0 ms) +31: [ OK ] FunctionTest.InvcbrtFloat (3 ms) 31: [ RUN ] FunctionTest.InvcbrtDouble -31: [ OK ] FunctionTest.InvcbrtDouble (0 ms) +31: [ OK ] FunctionTest.InvcbrtDouble (3 ms) 31: [ RUN ] FunctionTest.InvcbrtInteger -31: [ OK ] FunctionTest.InvcbrtInteger (0 ms) +31: [ OK ] FunctionTest.InvcbrtInteger (4 ms) 31: [ RUN ] FunctionTest.SixthrootFloat -31: [ OK ] FunctionTest.SixthrootFloat (0 ms) +31: [ OK ] FunctionTest.SixthrootFloat (3 ms) 31: [ RUN ] FunctionTest.SixthrootDouble -31: [ OK ] FunctionTest.SixthrootDouble (0 ms) +31: [ OK ] FunctionTest.SixthrootDouble (2 ms) 31: [ RUN ] FunctionTest.SixthrootInteger -31: [ OK ] FunctionTest.SixthrootInteger (0 ms) +31: [ OK ] FunctionTest.SixthrootInteger (3 ms) 31: [ RUN ] FunctionTest.InvsixthrootFloat -31: [ OK ] FunctionTest.InvsixthrootFloat (0 ms) +31: [ OK ] FunctionTest.InvsixthrootFloat (3 ms) 31: [ RUN ] FunctionTest.InvsixthrootDouble -31: [ OK ] FunctionTest.InvsixthrootDouble (0 ms) +31: [ OK ] FunctionTest.InvsixthrootDouble (4 ms) 31: [ RUN ] FunctionTest.InvsixthrootInteger -31: [ OK ] FunctionTest.InvsixthrootInteger (0 ms) +31: [ OK ] FunctionTest.InvsixthrootInteger (3 ms) 31: [ RUN ] FunctionTest.Powers 31: [ OK ] FunctionTest.Powers (0 ms) 31: [ RUN ] FunctionTest.ErfInvFloat -31: [ OK ] FunctionTest.ErfInvFloat (0 ms) +31: [ OK ] FunctionTest.ErfInvFloat (4 ms) 31: [ RUN ] FunctionTest.ErfInvDouble -31: [ OK ] FunctionTest.ErfInvDouble (0 ms) +31: [ OK ] FunctionTest.ErfInvDouble (3 ms) 31: [ RUN ] FunctionTest.ErfAndErfInvAreInversesFloat 31: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 31: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 31: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -31: [----------] 21 tests from FunctionTest (0 ms total) +31: [----------] 21 tests from FunctionTest (65 ms total) 31: 31: [----------] 1 test from FunctionTestIntegerTypes/0, where TypeParam = char 31: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -15539,9 +15575,9 @@ 31: [----------] 40 tests from RVecTest (0 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 304 tests from 38 test suites ran. (26 ms total) +31: [==========] 304 tests from 38 test suites ran. (142 ms total) 31: [ PASSED ] 304 tests. -31/87 Test #31: MathUnitTests ............................. Passed 0.04 sec +31/87 Test #31: MathUnitTests ............................. Passed 0.17 sec test 32 Start 32: MdrunUtilityUnitTests @@ -15567,7 +15603,7 @@ 32: [ RUN ] ThreadAffinityTest.DoesNothingWhenNotSupported 32: [ OK ] ThreadAffinityTest.DoesNothingWhenNotSupported (0 ms) 32: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads -32: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads (0 ms) +32: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads (4 ms) 32: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads 32: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads (0 ms) 32: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads @@ -15590,7 +15626,7 @@ 32: NOTE: Affinity setting failed. 32: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 32: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) +32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (11 ms) 32: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 32: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads @@ -15598,12 +15634,12 @@ 32: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 32: NOTE: Affinity setting for 1/2 threads failed. 32: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -32: [----------] 17 tests from ThreadAffinityTest (1 ms total) +32: [----------] 17 tests from ThreadAffinityTest (16 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 21 tests from 2 test suites ran. (1 ms total) +32: [==========] 21 tests from 2 test suites ran. (16 ms total) 32: [ PASSED ] 21 tests. -32/87 Test #32: MdrunUtilityUnitTests ..................... Passed 0.01 sec +32/87 Test #32: MdrunUtilityUnitTests ..................... Passed 0.03 sec test 33 Start 33: MdrunUtilityMpiUnitTests @@ -15614,40 +15650,40 @@ 33: [----------] Global test environment set-up. 33: [----------] 6 tests from ThreadAffinityMultiRankTest 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -33: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (2 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (10 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -33: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (1 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (7 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -33: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (3 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -33: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) +33: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (3 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) +33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (4 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -33: [----------] 6 tests from ThreadAffinityMultiRankTest (5 ms total) +33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (4 ms) +33: [----------] 6 tests from ThreadAffinityMultiRankTest (33 ms total) 33: 33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (7 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (4 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (3 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (3 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (4 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (19 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) -33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (5 ms total) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (4 ms) +33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (48 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 13 tests from 2 test suites ran. (11 ms total) +33: [==========] 13 tests from 2 test suites ran. (81 ms total) 33: [ PASSED ] 13 tests. -33/87 Test #33: MdrunUtilityMpiUnitTests .................. Passed 0.02 sec +33/87 Test #33: MdrunUtilityMpiUnitTests .................. Passed 0.10 sec test 34 Start 34: MDSpanTests @@ -15721,10 +15757,10 @@ 34: [ RUN ] MdSpanTest/0.Strides 34: [ OK ] MdSpanTest/0.Strides (0 ms) 34: [ RUN ] MdSpanTest/0.Properties -34: [ OK ] MdSpanTest/0.Properties (0 ms) +34: [ OK ] MdSpanTest/0.Properties (4 ms) 34: [ RUN ] MdSpanTest/0.Operator 34: [ OK ] MdSpanTest/0.Operator (0 ms) -34: [----------] 6 tests from MdSpanTest/0 (0 ms total) +34: [----------] 6 tests from MdSpanTest/0 (4 ms total) 34: 34: [----------] 6 tests from MdSpanTest/1, where TypeParam = gmx::basic_mdspan, gmx::layout_right, gmx::accessor_basic > 34: [ RUN ] MdSpanTest/1.Rank @@ -15742,9 +15778,9 @@ 34: [----------] 6 tests from MdSpanTest/1 (0 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 32 tests from 7 test suites ran. (0 ms total) +34: [==========] 32 tests from 7 test suites ran. (4 ms total) 34: [ PASSED ] 32 tests. -34/87 Test #34: MDSpanTests ............................... Passed 0.01 sec +34/87 Test #34: MDSpanTests ............................... Passed 0.02 sec test 35 Start 35: MdtypesUnitTest @@ -15777,10 +15813,10 @@ 35: 35: [----------] 2 tests from CheckpointDataTest 35: [ RUN ] CheckpointDataTest.SingleDataTest -35: [ OK ] CheckpointDataTest.SingleDataTest (58 ms) +35: [ OK ] CheckpointDataTest.SingleDataTest (19 ms) 35: [ RUN ] CheckpointDataTest.MultiDataTest -35: [ OK ] CheckpointDataTest.MultiDataTest (1215 ms) -35: [----------] 2 tests from CheckpointDataTest (1274 ms total) +35: [ OK ] CheckpointDataTest.MultiDataTest (85 ms) +35: [----------] 2 tests from CheckpointDataTest (105 ms total) 35: 35: [----------] 7 tests from ForceBuffers 35: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -15969,9 +16005,9 @@ 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 97 tests from 7 test suites ran. (1275 ms total) +35: [==========] 97 tests from 7 test suites ran. (106 ms total) 35: [ PASSED ] 97 tests. -35/87 Test #35: MdtypesUnitTest ........................... Passed 1.29 sec +35/87 Test #35: MdtypesUnitTest ........................... Passed 0.12 sec test 36 Start 36: OnlineHelpUnitTests @@ -15982,64 +16018,64 @@ 36: [----------] Global test environment set-up. 36: [----------] 6 tests from TextTableFormatterTest 36: [ RUN ] TextTableFormatterTest.HandlesBasicCase -36: [ OK ] TextTableFormatterTest.HandlesBasicCase (0 ms) +36: [ OK ] TextTableFormatterTest.HandlesBasicCase (4 ms) 36: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles -36: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (0 ms) +36: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (7 ms) 36: [ RUN ] TextTableFormatterTest.HandlesIndentation -36: [ OK ] TextTableFormatterTest.HandlesIndentation (0 ms) +36: [ OK ] TextTableFormatterTest.HandlesIndentation (3 ms) 36: [ RUN ] TextTableFormatterTest.HandlesOverflowingLines -36: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (0 ms) +36: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (3 ms) 36: [ RUN ] TextTableFormatterTest.HandlesLastColumnFolding -36: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) +36: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (4 ms) 36: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns -36: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) -36: [----------] 6 tests from TextTableFormatterTest (0 ms total) +36: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (3 ms) +36: [----------] 6 tests from TextTableFormatterTest (27 ms total) 36: 36: [----------] 3 tests from HelpManagerTest 36: [ RUN ] HelpManagerTest.HandlesRootTopic -36: [ OK ] HelpManagerTest.HandlesRootTopic (0 ms) +36: [ OK ] HelpManagerTest.HandlesRootTopic (2 ms) 36: [ RUN ] HelpManagerTest.HandlesSubTopics 36: [ OK ] HelpManagerTest.HandlesSubTopics (0 ms) 36: [ RUN ] HelpManagerTest.HandlesInvalidTopics 36: [ OK ] HelpManagerTest.HandlesInvalidTopics (0 ms) -36: [----------] 3 tests from HelpManagerTest (0 ms total) +36: [----------] 3 tests from HelpManagerTest (2 ms total) 36: 36: [----------] 2 tests from HelpTopicFormattingTest 36: [ RUN ] HelpTopicFormattingTest.FormatsSimpleTopic -36: [ OK ] HelpTopicFormattingTest.FormatsSimpleTopic (0 ms) +36: [ OK ] HelpTopicFormattingTest.FormatsSimpleTopic (3 ms) 36: [ RUN ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics -36: [ OK ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics (0 ms) -36: [----------] 2 tests from HelpTopicFormattingTest (0 ms total) +36: [ OK ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics (3 ms) +36: [----------] 2 tests from HelpTopicFormattingTest (7 ms total) 36: 36: [----------] 11 tests from HelpWriterContextTest 36: [ RUN ] HelpWriterContextTest.FormatsParagraphs -36: [ OK ] HelpWriterContextTest.FormatsParagraphs (0 ms) +36: [ OK ] HelpWriterContextTest.FormatsParagraphs (3 ms) 36: [ RUN ] HelpWriterContextTest.FormatsRstStyleParagraphs -36: [ OK ] HelpWriterContextTest.FormatsRstStyleParagraphs (0 ms) +36: [ OK ] HelpWriterContextTest.FormatsRstStyleParagraphs (4 ms) 36: [ RUN ] HelpWriterContextTest.CleansUpExtraWhitespace -36: [ OK ] HelpWriterContextTest.CleansUpExtraWhitespace (0 ms) +36: [ OK ] HelpWriterContextTest.CleansUpExtraWhitespace (3 ms) 36: [ RUN ] HelpWriterContextTest.FormatsLiteralText -36: [ OK ] HelpWriterContextTest.FormatsLiteralText (0 ms) +36: [ OK ] HelpWriterContextTest.FormatsLiteralText (4 ms) 36: [ RUN ] HelpWriterContextTest.FormatsLiteralTextAtBeginning -36: [ OK ] HelpWriterContextTest.FormatsLiteralTextAtBeginning (0 ms) +36: [ OK ] HelpWriterContextTest.FormatsLiteralTextAtBeginning (3 ms) 36: [ RUN ] HelpWriterContextTest.FormatsLiteralTextWithIndentation -36: [ OK ] HelpWriterContextTest.FormatsLiteralTextWithIndentation (0 ms) +36: [ OK ] HelpWriterContextTest.FormatsLiteralTextWithIndentation (4 ms) 36: [ RUN ] HelpWriterContextTest.FormatsBulletList -36: [ OK ] HelpWriterContextTest.FormatsBulletList (0 ms) +36: [ OK ] HelpWriterContextTest.FormatsBulletList (1 ms) 36: [ RUN ] HelpWriterContextTest.FormatsEnumeratedList -36: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (0 ms) +36: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (2 ms) 36: [ RUN ] HelpWriterContextTest.FormatsSimpleTable -36: [ OK ] HelpWriterContextTest.FormatsSimpleTable (0 ms) +36: [ OK ] HelpWriterContextTest.FormatsSimpleTable (3 ms) 36: [ RUN ] HelpWriterContextTest.FormatsGridTable -36: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) +36: [ OK ] HelpWriterContextTest.FormatsGridTable (4 ms) 36: [ RUN ] HelpWriterContextTest.FormatsTitles -36: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -36: [----------] 11 tests from HelpWriterContextTest (0 ms total) +36: [ OK ] HelpWriterContextTest.FormatsTitles (3 ms) +36: [----------] 11 tests from HelpWriterContextTest (40 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 22 tests from 4 test suites ran. (1 ms total) +36: [==========] 22 tests from 4 test suites ran. (78 ms total) 36: [ PASSED ] 22 tests. -36/87 Test #36: OnlineHelpUnitTests ....................... Passed 0.01 sec +36/87 Test #36: OnlineHelpUnitTests ....................... Passed 0.10 sec test 37 Start 37: OptionsUnitTests @@ -16294,40 +16330,40 @@ 37: 37: [----------] 6 tests from TreeValueSupportAdjustTest 37: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultValues -37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (0 ms) +37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (6 ms) 37: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultVectorValues -37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (0 ms) +37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (3 ms) 37: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultObjectValues -37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (0 ms) +37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (2 ms) 37: [ RUN ] TreeValueSupportAdjustTest.NormalizesValues -37: [ OK ] TreeValueSupportAdjustTest.NormalizesValues (0 ms) +37: [ OK ] TreeValueSupportAdjustTest.NormalizesValues (3 ms) 37: [ RUN ] TreeValueSupportAdjustTest.MergesDefaultValues -37: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) +37: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (3 ms) 37: [ RUN ] TreeValueSupportAdjustTest.OrdersValues -37: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) -37: [----------] 6 tests from TreeValueSupportAdjustTest (0 ms total) +37: [ OK ] TreeValueSupportAdjustTest.OrdersValues (4 ms) +37: [----------] 6 tests from TreeValueSupportAdjustTest (24 ms total) 37: 37: [----------] 7 tests from TreeValueSupportTest 37: [ RUN ] TreeValueSupportTest.SupportsBooleanOption -37: [ OK ] TreeValueSupportTest.SupportsBooleanOption (0 ms) +37: [ OK ] TreeValueSupportTest.SupportsBooleanOption (3 ms) 37: [ RUN ] TreeValueSupportTest.SupportsIntegerOption -37: [ OK ] TreeValueSupportTest.SupportsIntegerOption (0 ms) +37: [ OK ] TreeValueSupportTest.SupportsIntegerOption (3 ms) 37: [ RUN ] TreeValueSupportTest.SupportsInt64Option -37: [ OK ] TreeValueSupportTest.SupportsInt64Option (0 ms) +37: [ OK ] TreeValueSupportTest.SupportsInt64Option (4 ms) 37: [ RUN ] TreeValueSupportTest.SupportsStringOption -37: [ OK ] TreeValueSupportTest.SupportsStringOption (0 ms) +37: [ OK ] TreeValueSupportTest.SupportsStringOption (3 ms) 37: [ RUN ] TreeValueSupportTest.SupportsFloatOption -37: [ OK ] TreeValueSupportTest.SupportsFloatOption (0 ms) +37: [ OK ] TreeValueSupportTest.SupportsFloatOption (2 ms) 37: [ RUN ] TreeValueSupportTest.SupportsDoubleOption -37: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) +37: [ OK ] TreeValueSupportTest.SupportsDoubleOption (1 ms) 37: [ RUN ] TreeValueSupportTest.SupportsEnumOption -37: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -37: [----------] 7 tests from TreeValueSupportTest (0 ms total) +37: [ OK ] TreeValueSupportTest.SupportsEnumOption (3 ms) +37: [----------] 7 tests from TreeValueSupportTest (23 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 111 tests from 18 test suites ran. (2 ms total) +37: [==========] 111 tests from 18 test suites ran. (48 ms total) 37: [ PASSED ] 111 tests. -37/87 Test #37: OptionsUnitTests .......................... Passed 0.02 sec +37/87 Test #37: OptionsUnitTests .......................... Passed 0.07 sec test 38 Start 38: PbcutilUnitTest @@ -16350,7 +16386,7 @@ 38: 38: [----------] 5 tests from PbcTest 38: [ RUN ] PbcTest.CalcShiftsWorks -38: [ OK ] PbcTest.CalcShiftsWorks (0 ms) +38: [ OK ] PbcTest.CalcShiftsWorks (4 ms) 38: [ RUN ] PbcTest.PutAtomsInCubicBoxAlreadyInBox 38: [ OK ] PbcTest.PutAtomsInCubicBoxAlreadyInBox (0 ms) 38: [ RUN ] PbcTest.PutAtomsInCubicBoxFromOutsideBox @@ -16359,7 +16395,7 @@ 38: [ OK ] PbcTest.PutAtomsInTriclinicBoxFromOutsideBox (0 ms) 38: [ RUN ] PbcTest.PutAtomsInBoxHandlesInf 38: [ OK ] PbcTest.PutAtomsInBoxHandlesInf (0 ms) -38: [----------] 5 tests from PbcTest (0 ms total) +38: [----------] 5 tests from PbcTest (4 ms total) 38: 38: [----------] 2 tests from PbcEnumsTest 38: [ RUN ] PbcEnumsTest.CenteringTypeNamesAreCorrect @@ -16370,65 +16406,65 @@ 38: 38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 (7 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 (3 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 (2 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 (3 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 (4 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 (5 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 (2 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 (3 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 (3 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 (4 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 (1 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 (4 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 (3 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 (4 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 (4 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 (3 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 (4 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 (8 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 (1 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 (3 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 (2 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 (4 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 (3 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 (3 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/24 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/24 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/24 (4 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (3 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (2 ms total) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (1 ms) +38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (104 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 37 tests from 5 test suites ran. (2 ms total) +38: [==========] 37 tests from 5 test suites ran. (108 ms total) 38: [ PASSED ] 37 tests. -38/87 Test #38: PbcutilUnitTest ........................... Passed 0.01 sec +38/87 Test #38: PbcutilUnitTest ........................... Passed 0.13 sec test 39 Start 39: RandomUnitTests @@ -16439,14 +16475,14 @@ 39: [----------] Global test environment set-up. 39: [----------] 4 tests from ExponentialDistributionTest 39: [ RUN ] ExponentialDistributionTest.Output -39: [ OK ] ExponentialDistributionTest.Output (0 ms) +39: [ OK ] ExponentialDistributionTest.Output (7 ms) 39: [ RUN ] ExponentialDistributionTest.Logical 39: [ OK ] ExponentialDistributionTest.Logical (0 ms) 39: [ RUN ] ExponentialDistributionTest.Reset 39: [ OK ] ExponentialDistributionTest.Reset (0 ms) 39: [ RUN ] ExponentialDistributionTest.AltParam 39: [ OK ] ExponentialDistributionTest.AltParam (0 ms) -39: [----------] 4 tests from ExponentialDistributionTest (0 ms total) +39: [----------] 4 tests from ExponentialDistributionTest (7 ms total) 39: 39: [----------] 4 tests from GammaDistributionTest 39: [ RUN ] GammaDistributionTest.Output @@ -16461,14 +16497,14 @@ 39: 39: [----------] 4 tests from NormalDistributionTest 39: [ RUN ] NormalDistributionTest.Output -39: [ OK ] NormalDistributionTest.Output (0 ms) +39: [ OK ] NormalDistributionTest.Output (2 ms) 39: [ RUN ] NormalDistributionTest.Logical 39: [ OK ] NormalDistributionTest.Logical (0 ms) 39: [ RUN ] NormalDistributionTest.Reset 39: [ OK ] NormalDistributionTest.Reset (0 ms) 39: [ RUN ] NormalDistributionTest.AltParam 39: [ OK ] NormalDistributionTest.AltParam (0 ms) -39: [----------] 4 tests from NormalDistributionTest (0 ms total) +39: [----------] 4 tests from NormalDistributionTest (2 ms total) 39: 39: [----------] 1 test from SeedTest 39: [ RUN ] SeedTest.makeRandomSeed @@ -16488,7 +16524,7 @@ 39: [ OK ] TabulatedNormalDistributionTest.Reset (0 ms) 39: [ RUN ] TabulatedNormalDistributionTest.AltParam 39: [ OK ] TabulatedNormalDistributionTest.AltParam (0 ms) -39: [----------] 6 tests from TabulatedNormalDistributionTest (0 ms total) +39: [----------] 6 tests from TabulatedNormalDistributionTest (2 ms total) 39: 39: [----------] 1 test from TabulatedNormalDistributionTableTest 39: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties @@ -16512,31 +16548,31 @@ 39: 39: [----------] 4 tests from UniformIntDistributionTest 39: [ RUN ] UniformIntDistributionTest.Output -39: [ OK ] UniformIntDistributionTest.Output (0 ms) +39: [ OK ] UniformIntDistributionTest.Output (1 ms) 39: [ RUN ] UniformIntDistributionTest.Logical 39: [ OK ] UniformIntDistributionTest.Logical (0 ms) 39: [ RUN ] UniformIntDistributionTest.Reset 39: [ OK ] UniformIntDistributionTest.Reset (0 ms) 39: [ RUN ] UniformIntDistributionTest.AltParam 39: [ OK ] UniformIntDistributionTest.AltParam (0 ms) -39: [----------] 4 tests from UniformIntDistributionTest (0 ms total) +39: [----------] 4 tests from UniformIntDistributionTest (1 ms total) 39: 39: [----------] 5 tests from UniformRealDistributionTest 39: [ RUN ] UniformRealDistributionTest.GenerateCanonical -39: [ OK ] UniformRealDistributionTest.GenerateCanonical (0 ms) +39: [ OK ] UniformRealDistributionTest.GenerateCanonical (1 ms) 39: [ RUN ] UniformRealDistributionTest.Output -39: [ OK ] UniformRealDistributionTest.Output (0 ms) +39: [ OK ] UniformRealDistributionTest.Output (2 ms) 39: [ RUN ] UniformRealDistributionTest.Logical 39: [ OK ] UniformRealDistributionTest.Logical (0 ms) 39: [ RUN ] UniformRealDistributionTest.Reset 39: [ OK ] UniformRealDistributionTest.Reset (0 ms) 39: [ RUN ] UniformRealDistributionTest.AltParam 39: [ OK ] UniformRealDistributionTest.AltParam (0 ms) -39: [----------] 5 tests from UniformRealDistributionTest (0 ms total) +39: [----------] 5 tests from UniformRealDistributionTest (4 ms total) 39: 39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/0 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (0 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (6 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/1 39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (0 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/2 @@ -16544,21 +16580,21 @@ 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 (0 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 (0 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 (1 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 (0 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 (2 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 (0 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 (1 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (1 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (0 ms) -39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (1 ms) +39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (17 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 44 tests from 10 test suites ran. (1 ms total) +39: [==========] 44 tests from 10 test suites ran. (37 ms total) 39: [ PASSED ] 44 tests. -39/87 Test #39: RandomUnitTests ........................... Passed 0.01 sec +39/87 Test #39: RandomUnitTests ........................... Passed 0.06 sec test 40 Start 40: RestraintTests @@ -16575,7 +16611,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 1 test from 1 test suite ran. (0 ms total) 40: [ PASSED ] 1 test. -40/87 Test #40: RestraintTests ............................ Passed 0.01 sec +40/87 Test #40: RestraintTests ............................ Passed 0.03 sec test 41 Start 41: TableUnitTests @@ -16590,7 +16626,7 @@ 41: [ RUN ] SplineTableTest/0.Sinc 41: [ OK ] SplineTableTest/0.Sinc (0 ms) 41: [ RUN ] SplineTableTest/0.LJ12 -41: [ OK ] SplineTableTest/0.LJ12 (4 ms) +41: [ OK ] SplineTableTest/0.LJ12 (18 ms) 41: [ RUN ] SplineTableTest/0.PmeCorrection 41: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 41: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput @@ -16598,14 +16634,14 @@ 41: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 41: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 41: [ RUN ] SplineTableTest/0.TwoFunctions -41: [ OK ] SplineTableTest/0.TwoFunctions (7 ms) +41: [ OK ] SplineTableTest/0.TwoFunctions (24 ms) 41: [ RUN ] SplineTableTest/0.ThreeFunctions -41: [ OK ] SplineTableTest/0.ThreeFunctions (8 ms) +41: [ OK ] SplineTableTest/0.ThreeFunctions (34 ms) 41: [ RUN ] SplineTableTest/0.Simd -41: [ OK ] SplineTableTest/0.Simd (1 ms) +41: [ OK ] SplineTableTest/0.Simd (2 ms) 41: [ RUN ] SplineTableTest/0.SimdTwoFunctions -41: [ OK ] SplineTableTest/0.SimdTwoFunctions (7 ms) -41: [----------] 10 tests from SplineTableTest/0 (30 ms total) +41: [ OK ] SplineTableTest/0.SimdTwoFunctions (25 ms) +41: [----------] 10 tests from SplineTableTest/0 (106 ms total) 41: 41: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 41: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -16621,19 +16657,19 @@ 41: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 41: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 41: [ RUN ] SplineTableTest/1.TwoFunctions -41: [ OK ] SplineTableTest/1.TwoFunctions (1 ms) +41: [ OK ] SplineTableTest/1.TwoFunctions (9 ms) 41: [ RUN ] SplineTableTest/1.ThreeFunctions 41: [ OK ] SplineTableTest/1.ThreeFunctions (1 ms) 41: [ RUN ] SplineTableTest/1.Simd 41: [ OK ] SplineTableTest/1.Simd (0 ms) 41: [ RUN ] SplineTableTest/1.SimdTwoFunctions -41: [ OK ] SplineTableTest/1.SimdTwoFunctions (0 ms) -41: [----------] 10 tests from SplineTableTest/1 (5 ms total) +41: [ OK ] SplineTableTest/1.SimdTwoFunctions (5 ms) +41: [----------] 10 tests from SplineTableTest/1 (19 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 20 tests from 2 test suites ran. (35 ms total) +41: [==========] 20 tests from 2 test suites ran. (126 ms total) 41: [ PASSED ] 20 tests. -41/87 Test #41: TableUnitTests ............................ Passed 0.05 sec +41/87 Test #41: TableUnitTests ............................ Passed 0.15 sec test 42 Start 42: TaskAssignmentUnitTests @@ -16657,7 +16693,7 @@ 42: [----------] Global test environment tear-down 42: [==========] 3 tests from 2 test suites ran. (0 ms total) 42: [ PASSED ] 3 tests. -42/87 Test #42: TaskAssignmentUnitTests ................... Passed 0.01 sec +42/87 Test #42: TaskAssignmentUnitTests ................... Passed 0.02 sec test 43 Start 43: GmxTimingTests @@ -16676,15 +16712,15 @@ 43: [ RUN ] TimingTest.SubElementNoCountingWorks 43: [ OK ] TimingTest.SubElementNoCountingWorks (0 ms) 43: [ RUN ] TimingTest.RunWallCycle -43: [ OK ] TimingTest.RunWallCycle (1 ms) +43: [ OK ] TimingTest.RunWallCycle (2 ms) 43: [ RUN ] TimingTest.RunWallCycleSub 43: [ OK ] TimingTest.RunWallCycleSub (0 ms) -43: [----------] 6 tests from TimingTest (1 ms total) +43: [----------] 6 tests from TimingTest (2 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 6 tests from 1 test suite ran. (1 ms total) +43: [==========] 6 tests from 1 test suite ran. (3 ms total) 43: [ PASSED ] 6 tests. -43/87 Test #43: GmxTimingTests ............................ Passed 0.01 sec +43/87 Test #43: GmxTimingTests ............................ Passed 0.03 sec test 44 Start 44: TopologyTest @@ -16738,7 +16774,7 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (1 ms) +44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (75 ms) 44: [ RUN ] IndexTest.WriteIndexWorks 44: 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -16750,7 +16786,7 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.WriteIndexWorks (1 ms) +44: [ OK ] IndexTest.WriteIndexWorks (3 ms) 44: [ RUN ] IndexTest.WriteAndReadIndexWorks 44: 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -16762,8 +16798,8 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) -44: [----------] 3 tests from IndexTest (4 ms total) +44: [ OK ] IndexTest.WriteAndReadIndexWorks (8 ms) +44: [----------] 3 tests from IndexTest (87 ms total) 44: 44: [----------] 4 tests from MtopTest 44: [ RUN ] MtopTest.RangeBasedLoop @@ -16785,47 +16821,47 @@ 44: 44: [----------] 13 tests from StringTableTest 44: [ RUN ] StringTableTest.AddSingleEntry -44: [ OK ] StringTableTest.AddSingleEntry (0 ms) +44: [ OK ] StringTableTest.AddSingleEntry (2 ms) 44: [ RUN ] StringTableTest.CanAccessWithAt -44: [ OK ] StringTableTest.CanAccessWithAt (0 ms) +44: [ OK ] StringTableTest.CanAccessWithAt (3 ms) 44: [ RUN ] StringTableTest.CanAccessWithBracket -44: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) +44: [ OK ] StringTableTest.CanAccessWithBracket (3 ms) 44: [ RUN ] StringTableTest.ThrowsOutOfRange -44: [ OK ] StringTableTest.ThrowsOutOfRange (0 ms) +44: [ OK ] StringTableTest.ThrowsOutOfRange (4 ms) 44: [ RUN ] StringTableTest.StringCompareIsCorrect -44: [ OK ] StringTableTest.StringCompareIsCorrect (0 ms) +44: [ OK ] StringTableTest.StringCompareIsCorrect (1 ms) 44: [ RUN ] StringTableTest.AddTwoDistinctEntries -44: [ OK ] StringTableTest.AddTwoDistinctEntries (0 ms) +44: [ OK ] StringTableTest.AddTwoDistinctEntries (3 ms) 44: [ RUN ] StringTableTest.TryToAddDuplicates -44: [ OK ] StringTableTest.TryToAddDuplicates (0 ms) +44: [ OK ] StringTableTest.TryToAddDuplicates (4 ms) 44: [ RUN ] StringTableTest.AddLargeNumberOfEntries -44: [ OK ] StringTableTest.AddLargeNumberOfEntries (0 ms) +44: [ OK ] StringTableTest.AddLargeNumberOfEntries (4 ms) 44: [ RUN ] StringTableTest.NoDuplicatesInLargeTable -44: [ OK ] StringTableTest.NoDuplicatesInLargeTable (0 ms) +44: [ OK ] StringTableTest.NoDuplicatesInLargeTable (3 ms) 44: [ RUN ] StringTableTest.CanWriteToBuffer -44: [ OK ] StringTableTest.CanWriteToBuffer (0 ms) +44: [ OK ] StringTableTest.CanWriteToBuffer (7 ms) 44: [ RUN ] StringTableTest.Roundtrip 44: [ OK ] StringTableTest.Roundtrip (0 ms) 44: [ RUN ] StringTableTest.RoundtripWithCorrectStringIndices -44: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) +44: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (6 ms) 44: [ RUN ] StringTableTest.CanCopyToLegacyTable 44: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -44: [----------] 13 tests from StringTableTest (0 ms total) +44: [----------] 13 tests from StringTableTest (46 ms total) 44: 44: [----------] 6 tests from LegacySymtabTest 44: [ RUN ] LegacySymtabTest.EmptyOnOpen 44: [ OK ] LegacySymtabTest.EmptyOnOpen (0 ms) 44: [ RUN ] LegacySymtabTest.AddSingleEntry -44: [ OK ] LegacySymtabTest.AddSingleEntry (0 ms) +44: [ OK ] LegacySymtabTest.AddSingleEntry (1 ms) 44: [ RUN ] LegacySymtabTest.AddTwoDistinctEntries 44: [ OK ] LegacySymtabTest.AddTwoDistinctEntries (0 ms) 44: [ RUN ] LegacySymtabTest.TryToAddDuplicates 44: [ OK ] LegacySymtabTest.TryToAddDuplicates (0 ms) 44: [ RUN ] LegacySymtabTest.AddLargeNumberOfEntries -44: [ OK ] LegacySymtabTest.AddLargeNumberOfEntries (0 ms) +44: [ OK ] LegacySymtabTest.AddLargeNumberOfEntries (1 ms) 44: [ RUN ] LegacySymtabTest.NoDuplicatesInLargeTable -44: [ OK ] LegacySymtabTest.NoDuplicatesInLargeTable (0 ms) -44: [----------] 6 tests from LegacySymtabTest (0 ms total) +44: [ OK ] LegacySymtabTest.NoDuplicatesInLargeTable (2 ms) +44: [----------] 6 tests from LegacySymtabTest (5 ms total) 44: 44: [----------] 5 tests from TopSortTest 44: [ RUN ] TopSortTest.WorksOnEmptyIdef @@ -16842,230 +16878,230 @@ 44: 44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 (2 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/3 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/3 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/3 (2 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/4 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/4 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/4 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/5 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/5 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/5 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/6 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/6 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/6 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 (6 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 (1 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/14 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/14 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/14 (6 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 (2 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 (1 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/24 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/24 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/24 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/25 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/25 (2 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/25 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/27 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/27 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/27 (6 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/31 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/31 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/31 (6 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/32 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/32 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/32 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/33 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/33 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/33 (1 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 (2 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/39 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/39 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/39 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/42 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/42 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/42 (6 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/43 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/43 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/44 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/44 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/44 (2 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/48 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/48 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/48 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/51 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/51 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 (2 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 (8 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/1 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/1 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/1 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/2 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/2 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/2 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/3 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/3 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/3 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/5 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/5 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/5 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 (1 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/10 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/10 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/10 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 (1 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/15 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/15 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/15 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/16 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/16 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/16 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/17 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/17 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/17 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/18 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/18 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/18 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/19 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/19 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/19 (1 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/20 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/20 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/20 (2 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/21 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/21 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/21 (2 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/25 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/25 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/25 (2 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/26 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/26 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/26 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/27 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/27 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/27 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/28 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/28 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/28 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/31 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/31 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/31 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/32 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/32 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/32 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/33 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/33 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/33 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/38 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/38 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/38 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/39 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/39 (2 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/39 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/40 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/40 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/40 (2 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/42 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/42 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/42 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/47 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/47 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/47 (2 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/48 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/48 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/48 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 (4 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (3 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (13 ms total) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (4 ms) +44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (427 ms total) 44: 44: [----------] Global test environment tear-down -44: [==========] 153 tests from 10 test suites ran. (19 ms total) +44: [==========] 153 tests from 10 test suites ran. (568 ms total) 44: [ PASSED ] 153 tests. 44: 44: YOU HAVE 1 DISABLED TEST 44: -44/87 Test #44: TopologyTest .............................. Passed 0.03 sec +44/87 Test #44: TopologyTest .............................. Passed 0.60 sec test 45 Start 45: PullTest @@ -17100,7 +17136,7 @@ 45: [----------] Global test environment tear-down 45: [==========] 10 tests from 1 test suite ran. (0 ms total) 45: [ PASSED ] 10 tests. -45/87 Test #45: PullTest .................................. Passed 0.01 sec +45/87 Test #45: PullTest .................................. Passed 0.02 sec test 46 Start 46: SimdUnitTests @@ -17213,7 +17249,7 @@ 46: [ OK ] SimdScalarTest.cvtIB2B (0 ms) 46: [ RUN ] SimdScalarTest.expandScalarsToTriplets 46: [ OK ] SimdScalarTest.expandScalarsToTriplets (0 ms) -46: [----------] 41 tests from SimdScalarTest (0 ms total) +46: [----------] 41 tests from SimdScalarTest (8 ms total) 46: 46: [----------] 8 tests from SimdScalarUtilTest 46: [ RUN ] SimdScalarUtilTest.gatherLoadTranspose @@ -17489,7 +17525,7 @@ 46: 46: [----------] 56 tests from SimdMathTest 46: [ RUN ] SimdMathTest.generateTestPointsFloat -46: [ OK ] SimdMathTest.generateTestPointsFloat (0 ms) +46: [ OK ] SimdMathTest.generateTestPointsFloat (1 ms) 46: [ RUN ] SimdMathTest.copysign 46: [ OK ] SimdMathTest.copysign (0 ms) 46: [ RUN ] SimdMathTest.invsqrt @@ -17547,7 +17583,7 @@ 46: [ RUN ] SimdMathTest.pmeForceCorrection 46: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) 46: [ RUN ] SimdMathTest.pmePotentialCorrection -46: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) +46: [ OK ] SimdMathTest.pmePotentialCorrection (8 ms) 46: [ RUN ] SimdMathTest.invsqrtSingleAccuracy 46: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy @@ -17581,7 +17617,7 @@ 46: [ RUN ] SimdMathTest.erfSingleAccuracy 46: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.erfcSingleAccuracy -46: [ OK ] SimdMathTest.erfcSingleAccuracy (0 ms) +46: [ OK ] SimdMathTest.erfcSingleAccuracy (4 ms) 46: [ RUN ] SimdMathTest.sinSingleAccuracy 46: [ OK ] SimdMathTest.sinSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.cosSingleAccuracy @@ -17600,7 +17636,7 @@ 46: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 46: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -46: [----------] 56 tests from SimdMathTest (13 ms total) +46: [----------] 56 tests from SimdMathTest (26 ms total) 46: 46: [----------] 1 test from EmptyArrayRefTest 46: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -17752,9 +17788,9 @@ 46: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 288 tests from 22 test suites ran. (14 ms total) +46: [==========] 288 tests from 22 test suites ran. (34 ms total) 46: [ PASSED ] 288 tests. -46/87 Test #46: SimdUnitTests ............................. Passed 0.03 sec +46/87 Test #46: SimdUnitTests ............................. Passed 0.06 sec test 47 Start 47: CompatibilityHelpersTests @@ -17800,9 +17836,9 @@ 47: [----------] 1 test from NotNull (0 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 9 tests from 6 test suites ran. (0 ms total) +47: [==========] 9 tests from 6 test suites ran. (4 ms total) 47: [ PASSED ] 9 tests. -47/87 Test #47: CompatibilityHelpersTests ................. Passed 0.01 sec +47/87 Test #47: CompatibilityHelpersTests ................. Passed 0.02 sec test 48 Start 48: GmxAnaTest @@ -17813,20 +17849,20 @@ 48: [----------] Global test environment set-up. 48: [----------] 7 tests from Entropy 48: [ RUN ] Entropy.Schlitter_300_NoLinear -48: [ OK ] Entropy.Schlitter_300_NoLinear (0 ms) +48: [ OK ] Entropy.Schlitter_300_NoLinear (8 ms) 48: [ RUN ] Entropy.Schlitter_300_Linear 48: [ OK ] Entropy.Schlitter_300_Linear (0 ms) 48: [ RUN ] Entropy.QuasiHarmonic_300_NoLinear 48: [ OK ] Entropy.QuasiHarmonic_300_NoLinear (0 ms) 48: [ RUN ] Entropy.QuasiHarmonic_200_NoLinear -48: [ OK ] Entropy.QuasiHarmonic_200_NoLinear (0 ms) +48: [ OK ] Entropy.QuasiHarmonic_200_NoLinear (3 ms) 48: [ RUN ] Entropy.QuasiHarmonic_200_Linear -48: [ OK ] Entropy.QuasiHarmonic_200_Linear (0 ms) +48: [ OK ] Entropy.QuasiHarmonic_200_Linear (4 ms) 48: [ RUN ] Entropy.EntropyCompare_200_Linear -48: [ OK ] Entropy.EntropyCompare_200_Linear (0 ms) +48: [ OK ] Entropy.EntropyCompare_200_Linear (3 ms) 48: [ RUN ] Entropy.EntropyCompare_300_Linear -48: [ OK ] Entropy.EntropyCompare_300_Linear (0 ms) -48: [----------] 7 tests from Entropy (0 ms total) +48: [ OK ] Entropy.EntropyCompare_300_Linear (5 ms) +48: [----------] 7 tests from Entropy (28 ms total) 48: 48: [----------] 2 tests from GmxChiTest 48: [ RUN ] GmxChiTest.gmxchiWorksWithAll @@ -17843,7 +17879,7 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithAll (304 ms) +48: [ OK ] GmxChiTest.gmxchiWorksWithAll (619 ms) 48: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 48: Analyzing from residue 2 to residue 6 48: 5 residues with dihedrals found @@ -17858,8 +17894,8 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (155 ms) -48: [----------] 2 tests from GmxChiTest (497 ms total) +48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (392 ms) +48: [----------] 2 tests from GmxChiTest (1083 ms total) 48: 48: [----------] 10 tests from MindistTest 48: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -17873,7 +17909,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistWorksWithSingleAtoms (2 ms) +48: [ OK ] MindistTest.mindistWorksWithSingleAtoms (15 ms) 48: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -17885,7 +17921,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 2: 'atom3' 48: Selected 3: 'atoms12' -48: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (0 ms) +48: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (2 ms) 48: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -17897,7 +17933,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistDoesNotPickUpContacts (0 ms) +48: [ OK ] MindistTest.mindistDoesNotPickUpContacts (8 ms) 48: [ RUN ] MindistTest.mindistPicksUpContacts 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -17909,7 +17945,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistPicksUpContacts (0 ms) +48: [ OK ] MindistTest.mindistPicksUpContacts (4 ms) 48: [ RUN ] MindistTest.ngWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -17922,7 +17958,7 @@ 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' 48: Selected 2: 'atom3' -48: [ OK ] MindistTest.ngWorks (0 ms) +48: [ OK ] MindistTest.ngWorks (3 ms) 48: [ RUN ] MindistTest.groupWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -17934,7 +17970,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 3: 'atoms12' 48: Selected 2: 'atom3' -48: [ OK ] MindistTest.groupWorks (3 ms) +48: [ OK ] MindistTest.groupWorks (4 ms) 48: [ RUN ] MindistTest.maxDistWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -17946,7 +17982,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 2: 'atom3' 48: Selected 3: 'atoms12' -48: [ OK ] MindistTest.maxDistWorks (0 ms) +48: [ OK ] MindistTest.maxDistWorks (3 ms) 48: [ RUN ] MindistTest.noPbcWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -17958,7 +17994,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.noPbcWorks (0 ms) +48: [ OK ] MindistTest.noPbcWorks (4 ms) 48: [ RUN ] MindistTest.resPerTimeWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -17982,8 +18018,8 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 5: 'atoms123' 48: Special case: making distance matrix between all atoms in group atoms123 -48: [ OK ] MindistTest.matrixWorks (0 ms) -48: [----------] 10 tests from MindistTest (14 ms total) +48: [ OK ] MindistTest.matrixWorks (7 ms) +48: [----------] 10 tests from MindistTest (61 ms total) 48: 48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -17993,14 +18029,14 @@ 48: Select a group: trr version: GMX_trn_file (single precision) 48: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (4 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (11 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (7 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18008,7 +18044,7 @@ 48: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 48: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (14 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18016,21 +18052,21 @@ 48: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 48: Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (7 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (10 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (8 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18053,7 +18089,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (7 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18076,7 +18112,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (4 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18100,7 +18136,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (3 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18124,7 +18160,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (8 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18170,13 +18206,13 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (16 ms total) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (4 ms) +48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (92 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 31 tests from 4 test suites ran. (528 ms total) +48: [==========] 31 tests from 4 test suites ran. (1265 ms total) 48: [ PASSED ] 31 tests. -48/87 Test #48: GmxAnaTest ................................ Passed 0.54 sec +48/87 Test #48: GmxAnaTest ................................ Passed 1.30 sec test 49 Start 49: GmxPreprocessTests @@ -18187,11 +18223,11 @@ 49: [----------] Global test environment set-up. 49: [----------] 4 tests from GenconfTest 49: [ RUN ] GenconfTest.nbox_Works -49: [ OK ] GenconfTest.nbox_Works (0 ms) +49: [ OK ] GenconfTest.nbox_Works (11 ms) 49: [ RUN ] GenconfTest.nbox_norenumber_Works -49: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) +49: [ OK ] GenconfTest.nbox_norenumber_Works (1 ms) 49: [ RUN ] GenconfTest.nbox_dist_Works -49: [ OK ] GenconfTest.nbox_dist_Works (0 ms) +49: [ OK ] GenconfTest.nbox_dist_Works (2 ms) 49: [ RUN ] GenconfTest.nbox_rot_Works 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 @@ -18205,8 +18241,8 @@ 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 -49: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -49: [----------] 4 tests from GenconfTest (1 ms total) +49: [ OK ] GenconfTest.nbox_rot_Works (3 ms) +49: [----------] 4 tests from GenconfTest (19 ms total) 49: 49: [----------] 2 tests from GenionTest 49: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -18256,7 +18292,7 @@ 49: Replacing solvent molecule 155 (atom 465) with CL 49: Replacing solvent molecule 99 (atom 297) with CL 49: -49: Setting the LD random seed to -33817091 +49: Setting the LD random seed to -538050561 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -18274,7 +18310,7 @@ 49: Will try to add 4 NA ions and 4 CL ions. 49: Select a continuous group of solvent molecules 49: Selected 1: 'Water' -49: [ OK ] GenionTest.HighConcentrationIonPlacement (102 ms) +49: [ OK ] GenionTest.HighConcentrationIonPlacement (377 ms) 49: [ RUN ] GenionTest.NoIonPlacement 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -18306,7 +18342,7 @@ 49: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 49: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 49: No ions to add, will just copy input configuration. -49: Setting the LD random seed to -1191191813 +49: Setting the LD random seed to -815948828 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -18321,8 +18357,8 @@ 49: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 49: 49: This run will generate roughly 0 Mb of data -49: [ OK ] GenionTest.NoIonPlacement (94 ms) -49: [----------] 2 tests from GenionTest (196 ms total) +49: [ OK ] GenionTest.NoIonPlacement (234 ms) +49: [----------] 2 tests from GenionTest (613 ms total) 49: 49: [----------] 1 test from GenRestrTest 49: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -18340,8 +18376,8 @@ 49: Group 9 ( SideChain-H) has 35 elements 49: Select a group: Select group to position restrain 49: Selected 3: 'C-alpha' -49: [ OK ] GenRestrTest.SimpleRestraintsGenerated (0 ms) -49: [----------] 1 test from GenRestrTest (0 ms total) +49: [ OK ] GenRestrTest.SimpleRestraintsGenerated (5 ms) +49: [----------] 1 test from GenRestrTest (5 ms total) 49: 49: [----------] 9 tests from PreprocessingAtomTypesTest 49: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -18410,7 +18446,7 @@ 49: 49: There were 2 NOTEs 49: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -49: Setting the LD random seed to -1184925698 +49: Setting the LD random seed to -281029194 49: 49: Generated 10 of the 10 non-bonded parameter combinations 49: @@ -18418,7 +18454,7 @@ 49: 49: Excluding 0 bonded neighbours molecule type 'A' 49: -49: Setting gen_seed to -1082130948 +49: Setting gen_seed to 199229388 49: 49: Velocities were taken from a Maxwell distribution at 300 K 49: Analysing residue names: @@ -18434,8 +18470,8 @@ 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: 49: This run will generate roughly 0 Mb of data -49: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (8 ms) -49: [----------] 1 test from GromppDirectiveTest (8 ms total) +49: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (7 ms) +49: [----------] 1 test from GromppDirectiveTest (7 ms total) 49: 49: [----------] 5 tests from InsertMoleculesTest 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -18468,7 +18504,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 49: 49: Output configuration contains 8 atoms in 4 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (0 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (8 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 49: Initialising inter-atomic distances... 49: @@ -18502,7 +18538,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 49: 49: Output configuration contains 10 atoms in 10 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (0 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (6 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 49: Reading solute configuration 49: Initialising inter-atomic distances... @@ -18534,7 +18570,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 49: 49: Output configuration contains 10 atoms in 4 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (0 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (2 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 49: Reading solute configuration 49: Initialising inter-atomic distances... @@ -18569,7 +18605,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 49: 49: Output configuration contains 632 atoms in 212 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (4 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (9 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 49: Initialising inter-atomic distances... 49: @@ -18604,8 +18640,8 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 49: 49: Output configuration contains 6 atoms in 3 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms) -49: [----------] 5 tests from InsertMoleculesTest (6 ms total) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (8 ms) +49: [----------] 5 tests from InsertMoleculesTest (36 ms total) 49: 49: [----------] 3 tests from MassRepartitioning 49: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -18638,34 +18674,34 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms) +49: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (4 ms) 49: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (4 ms) +49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (8 ms) 49: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsKeyWithoutValue (3 ms) +49: [ OK ] GetIrTest.AcceptsKeyWithoutValue (5 ms) 49: [ RUN ] GetIrTest.RejectsValueWithoutKey -49: [ OK ] GetIrTest.RejectsValueWithoutKey (6 ms) +49: [ OK ] GetIrTest.RejectsValueWithoutKey (10 ms) 49: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (7 ms) +49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (3 ms) 49: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) +49: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (4 ms) 49: [ RUN ] GetIrTest.AcceptsEmptyLines 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) +49: [ OK ] GetIrTest.AcceptsEmptyLines (7 ms) 49: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -18676,7 +18712,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckNstcalcenergy (3 ms) +49: [ OK ] GetIrTest.MtsCheckNstcalcenergy (1 ms) 49: [ RUN ] GetIrTest.MtsCheckNstenergy 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: @@ -18691,7 +18727,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckNstenergy (1 ms) +49: [ OK ] GetIrTest.MtsCheckNstenergy (0 ms) 49: [ RUN ] GetIrTest.MtsCheckNstpcouple 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: @@ -18722,7 +18758,7 @@ 49: compressibility must be > 0 when using pressure coupling Berendsen 49: 49: -49: [ OK ] GetIrTest.MtsCheckNstpcouple (3 ms) +49: [ OK ] GetIrTest.MtsCheckNstpcouple (5 ms) 49: [ RUN ] GetIrTest.MtsCheckNstdhdl 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -18753,37 +18789,37 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckSDNotSupported (1 ms) +49: [ OK ] GetIrTest.MtsCheckSDNotSupported (5 ms) 49: [ RUN ] GetIrTest.AcceptsElectricField 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricField (2 ms) +49: [ OK ] GetIrTest.AcceptsElectricField (8 ms) 49: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) +49: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (2 ms) 49: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (3 ms) +49: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (2 ms) 49: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (2 ms) +49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (5 ms) 49: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) +49: [ OK ] GetIrTest.AcceptsImplicitSolventNo (7 ms) 49: [ RUN ] GetIrTest.RejectsImplicitSolventYes 49: [ OK ] GetIrTest.RejectsImplicitSolventYes (6 ms) 49: [ RUN ] GetIrTest.AcceptsMimic @@ -18792,7 +18828,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsMimic (1 ms) +49: [ OK ] GetIrTest.AcceptsMimic (8 ms) 49: [ RUN ] GetIrTest.AcceptsTransformationCoord 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -18806,7 +18842,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) +49: [ OK ] GetIrTest.AcceptsTransformationCoord (6 ms) 49: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -18841,7 +18877,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (2 ms) +49: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms) 49: [ RUN ] GetIrTest.MissingTransformationCoordExpression 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -18853,13 +18889,13 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) +49: [ OK ] GetIrTest.MissingTransformationCoordExpression (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (0 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (0 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (0 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta 49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch @@ -18898,7 +18934,7 @@ 49: simulation after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (0 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -18911,8 +18947,8 @@ 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep 49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (0 ms) -49: [----------] 35 tests from GetIrTest (76 ms total) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) +49: [----------] 35 tests from GetIrTest (144 ms total) 49: 49: [----------] 6 tests from SolvateTest 49: [ RUN ] SolvateTest.cs_box_Works @@ -18954,7 +18990,7 @@ 49: Density : 1056.36 (g/l) 49: Number of solvent molecules: 47 49: -49: [ OK ] SolvateTest.cs_box_Works (1 ms) +49: [ OK ] SolvateTest.cs_box_Works (15 ms) 49: [ RUN ] SolvateTest.cs_cp_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -18996,7 +19032,7 @@ 49: Density : 974.777 (g/l) 49: Number of solvent molecules: 886 49: -49: [ OK ] SolvateTest.cs_cp_Works (11 ms) +49: [ OK ] SolvateTest.cs_cp_Works (26 ms) 49: [ RUN ] SolvateTest.cs_cp_p_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -19040,7 +19076,7 @@ 49: 49: Processing topology 49: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -49: [ OK ] SolvateTest.cs_cp_p_Works (15 ms) +49: [ OK ] SolvateTest.cs_cp_p_Works (26 ms) 49: [ RUN ] SolvateTest.shell_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -19083,7 +19119,7 @@ 49: Density : 279.3 (g/l) 49: Number of solvent molecules: 252 49: -49: [ OK ] SolvateTest.shell_Works (7 ms) +49: [ OK ] SolvateTest.shell_Works (15 ms) 49: [ RUN ] SolvateTest.update_Topology_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -19129,7 +19165,7 @@ 49: Processing topology 49: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 49: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -49: [ OK ] SolvateTest.update_Topology_Works (44 ms) +49: [ OK ] SolvateTest.update_Topology_Works (95 ms) 49: [ RUN ] SolvateTest.cs_pdb_big_box_Works 49: Reading solvent configuration 49: @@ -19169,8 +19205,8 @@ 49: Density : 826.409 (g/l) 49: Number of solvent molecules: 221 49: -49: [ OK ] SolvateTest.cs_pdb_big_box_Works (3 ms) -49: [----------] 6 tests from SolvateTest (84 ms total) +49: [ OK ] SolvateTest.cs_pdb_big_box_Works (11 ms) +49: [----------] 6 tests from SolvateTest (191 ms total) 49: 49: [----------] 1 test from TopDirTests 49: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -19183,55 +19219,55 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (6 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (5 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (6 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (3 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (3 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 49: 49: Select a group for output: @@ -19241,7 +19277,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 49: 49: Select a group for output: @@ -19251,7 +19287,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (5 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 49: 49: Select a group for output: @@ -19261,7 +19297,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (7 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 49: 49: Select a group for output: @@ -19281,7 +19317,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (6 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 49: 49: Select a group for output: @@ -19291,7 +19327,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 49: 49: Select a group for output: @@ -19301,7 +19337,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (6 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 49: 49: Select a group for output: @@ -19311,7 +19347,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (2 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (7 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 49: 49: Select a group for output: @@ -19321,7 +19357,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19334,7 +19370,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19347,7 +19383,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19360,7 +19396,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (3 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19373,7 +19409,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19386,7 +19422,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19399,7 +19435,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19412,7 +19448,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19425,7 +19461,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19438,7 +19474,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19458,7 +19494,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (3 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19478,7 +19514,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19498,7 +19534,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (7 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19518,7 +19554,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (4 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19538,7 +19574,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19558,7 +19594,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19578,7 +19614,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19598,7 +19634,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19618,7 +19654,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19637,7 +19673,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (3 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19656,7 +19692,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19675,7 +19711,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (1 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (3 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19694,7 +19730,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19713,7 +19749,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19732,7 +19768,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (8 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19751,7 +19787,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19770,7 +19806,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (0 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19789,48 +19825,48 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (0 ms) -49: [----------] 45 tests from SinglePeptideFragments/EditconfTest (56 ms total) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (2 ms) +49: [----------] 45 tests from SinglePeptideFragments/EditconfTest (236 ms total) 49: 49: [----------] 16 tests from CorrectVelocity/MaxwellTest 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (1 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (2 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (1 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (2 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (3 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (2 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (2 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (5 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/9 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (2 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/10 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (1 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/11 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (2 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/12 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (2 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (1 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -49: [----------] 16 tests from CorrectVelocity/MaxwellTest (5 ms total) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (6 ms) +49: [----------] 16 tests from CorrectVelocity/MaxwellTest (54 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 138 tests from 13 test suites ran. (437 ms total) +49: [==========] 138 tests from 13 test suites ran. (1311 ms total) 49: [ PASSED ] 138 tests. -49/87 Test #49: GmxPreprocessTests ........................ Passed 0.45 sec +49/87 Test #49: GmxPreprocessTests ........................ Passed 1.34 sec test 50 Start 50: Pdb2gmx1Test @@ -19919,7 +19955,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (12 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (43 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20002,7 +20038,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (12 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (38 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20081,7 +20117,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (11 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20162,7 +20198,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (10 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (37 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20245,7 +20281,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (31 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (80 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20328,7 +20364,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (13 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (34 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20414,7 +20450,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (16 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (31 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20496,7 +20532,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (31 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20580,7 +20616,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (34 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20666,7 +20702,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (91 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20746,7 +20782,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (12 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (33 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20829,7 +20865,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (12 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (37 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20908,7 +20944,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (12 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (32 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20989,7 +21025,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (10 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (27 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21072,7 +21108,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (31 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (93 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21155,7 +21191,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (12 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (39 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21241,7 +21277,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (39 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21323,7 +21359,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (33 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21407,7 +21443,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (12 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (38 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21493,7 +21529,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (92 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21573,7 +21609,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (11 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (33 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21656,7 +21692,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (12 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (32 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21735,7 +21771,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (33 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21816,7 +21852,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (12 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (31 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21899,7 +21935,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (31 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (78 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21982,7 +22018,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (13 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (36 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22068,7 +22104,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (13 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (32 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22150,7 +22186,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (33 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22234,7 +22270,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (11 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (33 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22320,13 +22356,13 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) -50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (510 ms total) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (95 ms) +50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (1387 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 30 tests from 1 test suite ran. (510 ms total) +50: [==========] 30 tests from 1 test suite ran. (1387 ms total) 50: [ PASSED ] 30 tests. -50/87 Test #50: Pdb2gmx1Test .............................. Passed 0.52 sec +50/87 Test #50: Pdb2gmx1Test .............................. Passed 1.41 sec test 51 Start 51: Pdb2gmx2Test @@ -22551,7 +22587,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (59 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -22770,7 +22806,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (16 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (47 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -22985,7 +23021,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23202,7 +23238,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (13 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23421,7 +23457,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (26 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (66 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23640,7 +23676,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (14 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23862,7 +23898,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (40 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24080,7 +24116,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (39 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24300,7 +24336,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (43 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24522,7 +24558,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (27 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (68 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24738,7 +24774,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (13 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (33 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24957,7 +24993,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (14 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (39 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25172,7 +25208,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (40 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25389,7 +25425,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (13 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (38 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25608,7 +25644,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (25 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (61 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25827,7 +25863,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (14 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (32 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -26049,7 +26085,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (38 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -26267,7 +26303,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (38 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -26487,7 +26523,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (13 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (40 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -26709,8 +26745,8 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (26 ms) -51: [----------] 20 tests from G43a1/Pdb2gmxTest (338 ms total) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (71 ms) +51: [----------] 20 tests from G43a1/Pdb2gmxTest (901 ms total) 51: 51: [----------] 20 tests from G53a6/Pdb2gmxTest 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -26938,7 +26974,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -27167,7 +27203,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (16 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -27392,7 +27428,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (46 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -27619,7 +27655,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -27848,7 +27884,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (27 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (68 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28077,7 +28113,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (46 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28309,7 +28345,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (94 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (41 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28537,7 +28573,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (191 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (40 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28767,7 +28803,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (191 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (31 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28999,7 +29035,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (127 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (77 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29225,7 +29261,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (14 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (39 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29454,7 +29490,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (35 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (46 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29679,7 +29715,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (57 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29906,7 +29942,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (13 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (43 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30135,7 +30171,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (26 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (91 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30364,7 +30400,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (52 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30596,7 +30632,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (49 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30824,7 +30860,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (46 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -31054,7 +31090,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (38 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -31286,13 +31322,13 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (28 ms) -51: [----------] 20 tests from G53a6/Pdb2gmxTest (908 ms total) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (77 ms) +51: [----------] 20 tests from G53a6/Pdb2gmxTest (1012 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 40 tests from 2 test suites ran. (1247 ms total) +51: [==========] 40 tests from 2 test suites ran. (1914 ms total) 51: [ PASSED ] 40 tests. -51/87 Test #51: Pdb2gmx2Test .............................. Passed 1.26 sec +51/87 Test #51: Pdb2gmx2Test .............................. Passed 1.94 sec test 52 Start 52: Pdb2gmx3Test @@ -31392,7 +31428,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (70 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -31486,7 +31522,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (54 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -31576,7 +31612,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (51 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -31668,7 +31704,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (45 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -31762,7 +31798,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (105 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -31856,7 +31892,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (49 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -31953,7 +31989,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (49 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -32046,7 +32082,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (51 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -32141,7 +32177,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (48 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -32238,8 +32274,8 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) -52: [----------] 10 tests from Amber/Pdb2gmxTest (210 ms total) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (117 ms) +52: [----------] 10 tests from Amber/Pdb2gmxTest (650 ms total) 52: 52: [----------] 1 test from AmberTip4p/Pdb2gmxTest 52: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -32317,8 +32353,8 @@ 52: The Amber99sb-ildn force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (7 ms) -52: [----------] 1 test from AmberTip4p/Pdb2gmxTest (7 ms total) +52: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (28 ms) +52: [----------] 1 test from AmberTip4p/Pdb2gmxTest (28 ms total) 52: 52: [----------] 12 tests from Charmm/Pdb2gmxTest 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -32418,7 +32454,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (14 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (63 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -32519,7 +32555,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (50 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -32616,7 +32652,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (46 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -32715,7 +32751,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (13 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -32816,7 +32852,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (34 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (89 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -32903,7 +32939,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (7 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (26 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -33004,7 +33040,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (14 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (47 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -33108,7 +33144,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (43 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -33208,7 +33244,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (43 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -33310,7 +33346,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (45 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -33414,7 +33450,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (91 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -33504,8 +33540,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (8 ms) -52: [----------] 12 tests from Charmm/Pdb2gmxTest (203 ms total) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (15 ms) +52: [----------] 12 tests from Charmm/Pdb2gmxTest (614 ms total) 52: 52: [----------] 8 tests from ChainSep/Pdb2gmxTest 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -33619,7 +33655,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (14 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (35 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -33813,7 +33849,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (12 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (26 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -33925,7 +33961,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (14 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (27 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -34119,7 +34155,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (13 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (24 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -34237,7 +34273,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (14 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (26 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -34475,7 +34511,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (13 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (24 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -34581,7 +34617,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (14 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (28 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -34732,8 +34768,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (12 ms) -52: [----------] 8 tests from ChainSep/Pdb2gmxTest (109 ms total) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (32 ms) +52: [----------] 8 tests from ChainSep/Pdb2gmxTest (232 ms total) 52: 52: [----------] 4 tests from ChainChanges/Pdb2gmxTest 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -34877,7 +34913,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (9 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (33 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -35019,7 +35055,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (9 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (24 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -35161,7 +35197,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (10 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (31 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -35303,8 +35339,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (9 ms) -52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (39 ms total) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (24 ms) +52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (113 ms total) 52: 52: [----------] 4 tests from Cyclic/Pdb2gmxTest 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -35561,7 +35597,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (124 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (304 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -35648,7 +35684,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (30 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (57 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -35828,7 +35864,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (175 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (313 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -35915,13 +35951,13 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (30 ms) -52: [----------] 4 tests from Cyclic/Pdb2gmxTest (361 ms total) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (76 ms) +52: [----------] 4 tests from Cyclic/Pdb2gmxTest (754 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 39 tests from 6 test suites ran. (931 ms total) +52: [==========] 39 tests from 6 test suites ran. (2394 ms total) 52: [ PASSED ] 39 tests. -52/87 Test #52: Pdb2gmx3Test .............................. Passed 0.94 sec +52/87 Test #52: Pdb2gmx3Test .............................. Passed 2.42 sec test 53 Start 53: CorrelationsTest @@ -35932,26 +35968,26 @@ 53: [----------] Global test environment set-up. 53: [----------] 10 tests from AutocorrTest 53: [ RUN ] AutocorrTest.EacNormal -53: [ OK ] AutocorrTest.EacNormal (30 ms) +53: [ OK ] AutocorrTest.EacNormal (46 ms) 53: [ RUN ] AutocorrTest.EacNoNormalize -53: [ OK ] AutocorrTest.EacNoNormalize (10 ms) +53: [ OK ] AutocorrTest.EacNoNormalize (35 ms) 53: [ RUN ] AutocorrTest.EacCos -53: [ OK ] AutocorrTest.EacCos (31 ms) +53: [ OK ] AutocorrTest.EacCos (43 ms) 53: [ RUN ] AutocorrTest.EacVector -53: [ OK ] AutocorrTest.EacVector (53 ms) +53: [ OK ] AutocorrTest.EacVector (108 ms) 53: [ RUN ] AutocorrTest.EacRcross -53: [ OK ] AutocorrTest.EacRcross (0 ms) +53: [ OK ] AutocorrTest.EacRcross (1 ms) 53: [ RUN ] AutocorrTest.EacP0 -53: [ OK ] AutocorrTest.EacP0 (41 ms) +53: [ OK ] AutocorrTest.EacP0 (88 ms) 53: [ RUN ] AutocorrTest.EacP1 -53: [ OK ] AutocorrTest.EacP1 (47 ms) +53: [ OK ] AutocorrTest.EacP1 (87 ms) 53: [ RUN ] AutocorrTest.EacP2 -53: [ OK ] AutocorrTest.EacP2 (97 ms) +53: [ OK ] AutocorrTest.EacP2 (139 ms) 53: [ RUN ] AutocorrTest.EacP3 -53: [ OK ] AutocorrTest.EacP3 (1 ms) +53: [ OK ] AutocorrTest.EacP3 (2 ms) 53: [ RUN ] AutocorrTest.EacP4 -53: [ OK ] AutocorrTest.EacP4 (45 ms) -53: [----------] 10 tests from AutocorrTest (360 ms total) +53: [ OK ] AutocorrTest.EacP4 (73 ms) +53: [----------] 10 tests from AutocorrTest (638 ms total) 53: 53: [----------] 10 tests from ExpfitTest 53: [ RUN ] ExpfitTest.EffnEXP1 @@ -35959,22 +35995,22 @@ 53: [ RUN ] ExpfitTest.EffnEXP2 53: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 53: [ RUN ] ExpfitTest.EffnEXPEXP -53: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) +53: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) 53: [ RUN ] ExpfitTest.EffnEXP5 -53: [ OK ] ExpfitTest.EffnEXP5 (1 ms) +53: [ OK ] ExpfitTest.EffnEXP5 (2 ms) 53: [ RUN ] ExpfitTest.EffnEXP7 53: [ OK ] ExpfitTest.EffnEXP7 (1 ms) 53: [ RUN ] ExpfitTest.EffnEXP9 -53: [ OK ] ExpfitTest.EffnEXP9 (5 ms) +53: [ OK ] ExpfitTest.EffnEXP9 (10 ms) 53: [ RUN ] ExpfitTest.EffnERF -53: [ OK ] ExpfitTest.EffnERF (0 ms) +53: [ OK ] ExpfitTest.EffnERF (1 ms) 53: [ RUN ] ExpfitTest.EffnERREST -53: [ OK ] ExpfitTest.EffnERREST (0 ms) +53: [ OK ] ExpfitTest.EffnERREST (1 ms) 53: [ RUN ] ExpfitTest.EffnVAC -53: [ OK ] ExpfitTest.EffnVAC (2 ms) +53: [ OK ] ExpfitTest.EffnVAC (3 ms) 53: [ RUN ] ExpfitTest.EffnPRES -53: [ OK ] ExpfitTest.EffnPRES (5 ms) -53: [----------] 10 tests from ExpfitTest (18 ms total) +53: [ OK ] ExpfitTest.EffnPRES (10 ms) +53: [----------] 10 tests from ExpfitTest (72 ms total) 53: 53: [----------] 1 test from ManyAutocorrelationTest 53: [ RUN ] ManyAutocorrelationTest.Empty @@ -35982,9 +36018,9 @@ 53: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 21 tests from 3 test suites ran. (381 ms total) +53: [==========] 21 tests from 3 test suites ran. (721 ms total) 53: [ PASSED ] 21 tests. -53/87 Test #53: CorrelationsTest .......................... Passed 0.39 sec +53/87 Test #53: CorrelationsTest .......................... Passed 0.73 sec test 54 Start 54: AnalysisDataUnitTests @@ -36004,7 +36040,7 @@ 54: 54: [----------] 8 tests from AnalysisDataCommonTest/0, where TypeParam = (anonymous namespace)::SimpleInputData 54: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectly -54: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (0 ms) +54: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (1 ms) 54: [ RUN ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly 54: [ OK ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly @@ -36038,7 +36074,7 @@ 54: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/1 (0 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData 54: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -36046,7 +36082,7 @@ 54: [ RUN ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly 54: [ OK ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly -54: [ OK ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly (0 ms) +54: [ OK ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly (4 ms) 54: [ RUN ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly 54: [ OK ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames @@ -36057,7 +36093,7 @@ 54: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/2 (5 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 54: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -36076,7 +36112,7 @@ 54: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/3 (0 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) 54: 54: [----------] 4 tests from AnalysisArrayDataTest 54: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -36091,7 +36127,7 @@ 54: 54: [----------] 6 tests from AverageModuleTest 54: [ RUN ] AverageModuleTest.BasicTest -54: [ OK ] AverageModuleTest.BasicTest (0 ms) +54: [ OK ] AverageModuleTest.BasicTest (6 ms) 54: [ RUN ] AverageModuleTest.HandlesMultipointData 54: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) 54: [ RUN ] AverageModuleTest.HandlesMultipleDataSets @@ -36102,14 +36138,14 @@ 54: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 54: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 54: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -54: [----------] 6 tests from AverageModuleTest (1 ms total) +54: [----------] 6 tests from AverageModuleTest (14 ms total) 54: 54: [----------] 2 tests from FrameAverageModuleTest 54: [ RUN ] FrameAverageModuleTest.BasicTest 54: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 54: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 54: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 2 tests from FrameAverageModuleTest (0 ms total) +54: [----------] 2 tests from FrameAverageModuleTest (6 ms total) 54: 54: [----------] 7 tests from AnalysisHistogramSettingsTest 54: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -36130,19 +36166,19 @@ 54: 54: [----------] 2 tests from SimpleHistogramModuleTest 54: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly -54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) +54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (1 ms) 54: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) -54: [----------] 2 tests from SimpleHistogramModuleTest (0 ms total) +54: [----------] 2 tests from SimpleHistogramModuleTest (2 ms total) 54: 54: [----------] 3 tests from WeightedHistogramModuleTest 54: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly -54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms) +54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (1 ms) 54: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll -54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) +54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) 54: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets -54: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from WeightedHistogramModuleTest (0 ms total) +54: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (3 ms) +54: [----------] 3 tests from WeightedHistogramModuleTest (6 ms total) 54: 54: [----------] 3 tests from BinAverageModuleTest 54: [ RUN ] BinAverageModuleTest.ComputesCorrectly @@ -36151,18 +36187,18 @@ 54: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 54: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 54: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from BinAverageModuleTest (0 ms total) +54: [----------] 3 tests from BinAverageModuleTest (2 ms total) 54: 54: [----------] 4 tests from AbstractAverageHistogramTest 54: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly 54: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (0 ms) 54: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram -54: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) +54: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (1 ms) 54: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth 54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 54: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins -54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -54: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) +54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (1 ms) +54: [----------] 4 tests from AbstractAverageHistogramTest (5 ms total) 54: 54: [----------] 3 tests from LifetimeModuleTest 54: [ RUN ] LifetimeModuleTest.BasicTest @@ -36171,12 +36207,12 @@ 54: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 54: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 54: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from LifetimeModuleTest (0 ms total) +54: [----------] 3 tests from LifetimeModuleTest (2 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 69 tests from 14 test suites ran. (10 ms total) +54: [==========] 69 tests from 14 test suites ran. (51 ms total) 54: [ PASSED ] 69 tests. -54/87 Test #54: AnalysisDataUnitTests ..................... Passed 0.02 sec +54/87 Test #54: AnalysisDataUnitTests ..................... Passed 0.08 sec test 55 Start 55: CoordinateIOTests @@ -36197,8 +36233,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (2 ms) -55: [----------] 1 test from OutputSelectorDeathTest (2 ms total) +55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (8 ms) +55: [----------] 1 test from OutputSelectorDeathTest (8 ms total) 55: 55: [----------] 5 tests from TrajectoryFrameWriterTest 55: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -36212,7 +36248,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) +55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (0 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36258,10 +36294,10 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (1 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (5 ms) 55: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 55: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -55: [----------] 5 tests from TrajectoryFrameWriterTest (4 ms total) +55: [----------] 5 tests from TrajectoryFrameWriterTest (8 ms total) 55: 55: [----------] 5 tests from OutputAdapterContainer 55: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -36358,8 +36394,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (0 ms) -55: [----------] 5 tests from SetAtomsTest (4 ms total) +55: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (4 ms) +55: [----------] 5 tests from SetAtomsTest (8 ms total) 55: 55: [----------] 2 tests from SetBothTimeTest 55: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -36428,7 +36464,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (0 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (8 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36453,7 +36489,7 @@ 55: using another file format for your input. 55: 55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (0 ms) -55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (4 ms total) +55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (13 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -36491,8 +36527,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (0 ms) -55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (1 ms total) +55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (4 ms) +55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (6 ms total) 55: 55: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -36547,7 +36583,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (1 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (5 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36569,7 +36605,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (1 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36592,7 +36628,7 @@ 55: using another file format for your input. 55: 55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (1 ms) -55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (6 ms total) +55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (11 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -36606,7 +36642,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (0 ms) +55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (4 ms) 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36631,7 +36667,7 @@ 55: using another file format for your input. 55: 55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (0 ms) -55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (2 ms total) +55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (6 ms total) 55: 55: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -36666,8 +36702,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (0 ms) -55: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (1 ms total) +55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (8 ms) +55: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (9 ms total) 55: 55: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -36754,7 +36790,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (0 ms) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (4 ms) 55: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36767,12 +36803,12 @@ 55: using another file format for your input. 55: 55: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (0 ms) -55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (2 ms total) +55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (7 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 67 tests from 20 test suites ran. (31 ms total) +55: [==========] 67 tests from 20 test suites ran. (85 ms total) 55: [ PASSED ] 67 tests. -55/87 Test #55: CoordinateIOTests ......................... Passed 0.04 sec +55/87 Test #55: CoordinateIOTests ......................... Passed 0.11 sec test 56 Start 56: TrajectoryAnalysisUnitTests @@ -36794,7 +36830,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesSimpleAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesSimpleAngles (8 ms) 56: [ RUN ] AngleModuleTest.ComputesDihedrals 56: Analyzed topology coordinates 56: @@ -36807,7 +36843,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesDihedrals (0 ms) +56: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 56: Analyzed topology coordinates 56: @@ -36820,7 +36856,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorPairAngles (0 ms) +56: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 56: Analyzed topology coordinates 56: @@ -36833,7 +36869,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (0 ms) +56: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) 56: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 56: Analyzed topology coordinates 56: @@ -36846,7 +36882,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (0 ms) +56: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (5 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 56: Analyzed topology coordinates 56: @@ -36859,7 +36895,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (0 ms) +56: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 56: Reading frames from gro file 'Test system for different angles', 33 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -36874,7 +36910,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (0 ms) +56: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (6 ms) 56: [ RUN ] AngleModuleTest.ComputesMultipleAngles 56: Analyzed topology coordinates 56: @@ -36887,7 +36923,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesMultipleAngles (0 ms) +56: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) 56: [ RUN ] AngleModuleTest.HandlesDynamicSelections 56: Analyzed topology coordinates 56: @@ -36900,7 +36936,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesDynamicSelections (0 ms) +56: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) 56: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 56: Analyzed topology coordinates 56: @@ -36913,7 +36949,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (0 ms) +56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) 56: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 56: Analyzed topology coordinates 56: @@ -36926,8 +36962,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (0 ms) -56: [----------] 11 tests from AngleModuleTest (9 ms total) +56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (2 ms) +56: [----------] 11 tests from AngleModuleTest (35 ms total) 56: 56: [----------] 5 tests from ClustsizeTest 56: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -36938,7 +36974,7 @@ 56: Total number of atoms in clusters = 24 56: cmid: 2, cmax: 4, max_size: 6 56: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (0 ms) +56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (10 ms) 56: [ RUN ] ClustsizeTest.NoMolShortCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 56: There is one group in the index @@ -36947,7 +36983,7 @@ 56: Total number of atoms in clusters = 24 56: cmid: 1, cmax: 6, max_size: 6 56: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (0 ms) +56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) 56: [ RUN ] ClustsizeTest.MolDefaultCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -36974,12 +37010,12 @@ 56: Total number of atoms in clusters = 8 56: cmid: 2, cmax: 4, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) -56: [----------] 5 tests from ClustsizeTest (6 ms total) +56: 50%100%[ OK ] ClustsizeTest.MolCSize (3 ms) +56: [----------] 5 tests from ClustsizeTest (20 ms total) 56: 56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (7 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 56: Reading frames from gro file 'Test system', 8 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -36994,7 +37030,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (0 ms) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (2 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 56: Reading frames from gro file 'Test system', 8 atoms. 56: Reading frame 0 time 0.000 @@ -37009,8 +37045,8 @@ 56: 56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (0 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (1 ms total) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (1 ms) +56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (11 ms total) 56: 56: [----------] 4 tests from ConvertTrjModuleTest 56: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -37018,28 +37054,28 @@ 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (3 ms) +56: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (10 ms) 56: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (2 ms) +56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (13 ms) 56: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 56: Reading frame 1 time 0.000 Last frame 1 time 0.000 56: Analyzed 2 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (0 ms) +56: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) 56: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 56: Reading frame 1 time 0.000 Last frame 1 time 0.000 56: Analyzed 2 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (0 ms) -56: [----------] 4 tests from ConvertTrjModuleTest (7 ms total) +56: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) +56: [----------] 4 tests from ConvertTrjModuleTest (27 ms total) 56: 56: [----------] 6 tests from DistanceModuleTest 56: [ RUN ] DistanceModuleTest.ComputesDistances @@ -37058,7 +37094,7 @@ 56: Number of samples: 5 56: Average distance: 1.43246 nm 56: Standard deviation: 0.96700 nm -56: [ OK ] DistanceModuleTest.ComputesDistances (0 ms) +56: [ OK ] DistanceModuleTest.ComputesDistances (5 ms) 56: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 56: Analyzed topology coordinates 56: @@ -37079,7 +37115,7 @@ 56: Number of samples: 4 56: Average distance: 1.81066 nm 56: Standard deviation: 0.79289 nm -56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) +56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (4 ms) 56: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 56: Analyzed topology coordinates 56: @@ -37096,7 +37132,7 @@ 56: Number of samples: 3 56: Average distance: 1.72076 nm 56: Standard deviation: 1.24839 nm -56: [ OK ] DistanceModuleTest.HandlesDynamicSelections (0 ms) +56: [ OK ] DistanceModuleTest.HandlesDynamicSelections (7 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 56: Analyzed topology coordinates 56: @@ -37113,7 +37149,7 @@ 56: Number of samples: 2 56: Average distance: 1.00000 nm 56: Standard deviation: 0.00000 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (2 ms) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (6 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 56: Analyzed topology coordinates 56: @@ -37130,7 +37166,7 @@ 56: Number of samples: 2 56: Average distance: 1.00000 nm 56: Standard deviation: 0.00000 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (2 ms) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (13 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 56: Analyzed topology coordinates 56: @@ -37147,8 +37183,8 @@ 56: Number of samples: 10 56: Average distance: 1.82913 nm 56: Standard deviation: 0.78478 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (2 ms) -56: [----------] 6 tests from DistanceModuleTest (10 ms total) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (12 ms) +56: [----------] 6 tests from DistanceModuleTest (50 ms total) 56: 56: [----------] 2 tests from ExtractClusterModuleTest 56: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -37156,13 +37192,13 @@ 56: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 56: Analyzed 26 frames, last time 0.050 56: There are 8 clusters containing 26 structures, highest framenr is 25 -56: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (0 ms) +56: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (10 ms) 56: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 56: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 56: Analyzed 26 frames, last time 0.050 56: There are 8 clusters containing 26 structures, highest framenr is 25 -56: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (0 ms) -56: [----------] 2 tests from ExtractClusterModuleTest (1 ms total) +56: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (2 ms) +56: [----------] 2 tests from ExtractClusterModuleTest (12 ms total) 56: 56: [----------] 2 tests from FreeVolumeModuleTest 56: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -37228,7 +37264,7 @@ 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 56: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 56: Fractional free volume 0.194 +/- 0.000 -56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (35 ms) +56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (105 ms) 56: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -37282,8 +37318,8 @@ 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 56: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 56: Fractional free volume 0.200 +/- 0.000 -56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (35 ms) -56: [----------] 2 tests from FreeVolumeModuleTest (70 ms total) +56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (98 ms) +56: [----------] 2 tests from FreeVolumeModuleTest (204 ms total) 56: 56: [----------] 11 tests from MsdModuleTest 56: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -37299,7 +37335,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) +56: [ OK ] MsdModuleTest.threeDimensionalDiffusion (8 ms) 56: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 56: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 56: Analyzed 10 frames, last time 9.000 @@ -37313,7 +37349,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.twoDimensionalDiffusion (0 ms) +56: [ OK ] MsdModuleTest.twoDimensionalDiffusion (1 ms) 56: [ RUN ] MsdModuleTest.oneDimensionalDiffusion 56: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 56: Analyzed 10 frames, last time 9.000 @@ -37327,7 +37363,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.oneDimensionalDiffusion (0 ms) +56: [ OK ] MsdModuleTest.oneDimensionalDiffusion (7 ms) 56: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 56: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 56: Analyzed 10 frames, last time 9.000 @@ -37341,7 +37377,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (0 ms) +56: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (1 ms) 56: [ RUN ] MsdModuleTest.roundingFail 56: Reading frame 0 time 0.000 Reading frame 1 time 0.001 56: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -37393,7 +37429,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -16999557 +56: Setting the LD random seed to -165021730 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37420,7 +37456,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.multipleGroupsWork (11 ms) +56: [ OK ] MsdModuleTest.multipleGroupsWork (38 ms) 56: [ DISABLED ] MsdModuleTest.DISABLED_trestartLessThanDt 56: [ RUN ] MsdModuleTest.trestartGreaterThanDt 56: @@ -37459,7 +37495,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -1174411269 +56: Setting the LD random seed to -67338754 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37486,7 +37522,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.trestartGreaterThanDt (10 ms) +56: [ OK ] MsdModuleTest.trestartGreaterThanDt (26 ms) 56: [ RUN ] MsdModuleTest.molTest 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -37524,7 +37560,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -1076110339 +56: Setting the LD random seed to -323502347 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37551,7 +37587,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.molTest (9 ms) +56: [ OK ] MsdModuleTest.molTest (28 ms) 56: [ RUN ] MsdModuleTest.beginFit 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -37591,7 +37627,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to 1937637295 +56: Setting the LD random seed to 2000608615 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37618,7 +37654,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.beginFit (9 ms) +56: [ OK ] MsdModuleTest.beginFit (23 ms) 56: [ RUN ] MsdModuleTest.endFit 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -37658,7 +37694,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -276865025 +56: Setting the LD random seed to -1243414529 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37685,7 +37721,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.endFit (9 ms) +56: [ OK ] MsdModuleTest.endFit (29 ms) 56: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -37728,7 +37764,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -755048585 +56: Setting the LD random seed to -143138881 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37755,8 +37791,8 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (10 ms) -56: [----------] 11 tests from MsdModuleTest (66 ms total) +56: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (26 ms) +56: [----------] 11 tests from MsdModuleTest (192 ms total) 56: 56: [----------] 9 tests from PairDistanceModuleTest 56: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -37771,7 +37807,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesAllDistances (0 ms) +56: [ OK ] PairDistanceModuleTest.ComputesAllDistances (9 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 56: Analyzed topology coordinates 56: @@ -37784,7 +37820,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (0 ms) +56: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -37797,7 +37833,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (0 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 56: Analyzed topology coordinates 56: @@ -37810,7 +37846,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (0 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (4 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -37823,7 +37859,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (0 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -37836,7 +37872,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (0 ms) +56: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (6 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -37849,7 +37885,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (0 ms) +56: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) 56: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 56: Analyzed topology coordinates 56: @@ -37862,7 +37898,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (0 ms) +56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) 56: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 56: Analyzed topology coordinates 56: @@ -37875,8 +37911,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (0 ms) -56: [----------] 9 tests from PairDistanceModuleTest (7 ms total) +56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) +56: [----------] 9 tests from PairDistanceModuleTest (30 ms total) 56: 56: [----------] 5 tests from RdfModuleTest 56: [ RUN ] RdfModuleTest.BasicTest @@ -37891,12 +37927,12 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.BasicTest (9 ms) +56: [ OK ] RdfModuleTest.BasicTest (27 ms) 56: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 56: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (8 ms) +56: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (24 ms) 56: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 56: Analyzed topology coordinates 56: @@ -37909,7 +37945,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (9 ms) +56: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (22 ms) 56: [ RUN ] RdfModuleTest.CalculatesSurf 56: Analyzed topology coordinates 56: @@ -37922,7 +37958,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.CalculatesSurf (3 ms) +56: [ OK ] RdfModuleTest.CalculatesSurf (11 ms) 56: [ RUN ] RdfModuleTest.CalculatesXY 56: Analyzed topology coordinates 56: @@ -37935,8 +37971,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.CalculatesXY (10 ms) -56: [----------] 5 tests from RdfModuleTest (41 ms total) +56: [ OK ] RdfModuleTest.CalculatesXY (27 ms) +56: [----------] 5 tests from RdfModuleTest (114 ms total) 56: 56: [----------] 5 tests from SasaModuleTest 56: [ RUN ] SasaModuleTest.BasicTest @@ -37981,7 +38017,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.BasicTest (3 ms) +56: [ OK ] SasaModuleTest.BasicTest (13 ms) 56: [ RUN ] SasaModuleTest.HandlesSelectedResidues 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -38024,7 +38060,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesSelectedResidues (2 ms) +56: [ OK ] SasaModuleTest.HandlesSelectedResidues (14 ms) 56: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -38067,7 +38103,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (1 ms) +56: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (7 ms) 56: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -38110,7 +38146,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (2 ms) +56: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (12 ms) 56: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -38153,8 +38189,8 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (2 ms) -56: [----------] 5 tests from SasaModuleTest (13 ms total) +56: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (14 ms) +56: [----------] 5 tests from SasaModuleTest (63 ms total) 56: 56: [----------] 8 tests from SelectModuleTest 56: [ RUN ] SelectModuleTest.BasicTest @@ -38171,7 +38207,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.BasicTest (1 ms) +56: [ OK ] SelectModuleTest.BasicTest (6 ms) 56: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38186,7 +38222,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (0 ms) +56: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (4 ms) 56: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38201,7 +38237,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (0 ms) +56: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (2 ms) 56: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38216,7 +38252,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) +56: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (2 ms) 56: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38231,7 +38267,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms) +56: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (5 ms) 56: [ RUN ] SelectModuleTest.NormalizesSizes 56: Analyzed topology coordinates 56: @@ -38244,7 +38280,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.NormalizesSizes (0 ms) +56: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) 56: [ RUN ] SelectModuleTest.WritesResidueNumbers 56: Analyzed topology coordinates 56: @@ -38257,7 +38293,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.WritesResidueNumbers (0 ms) +56: [ OK ] SelectModuleTest.WritesResidueNumbers (9 ms) 56: [ RUN ] SelectModuleTest.WritesResidueIndices 56: Analyzed topology coordinates 56: @@ -38270,8 +38306,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.WritesResidueIndices (0 ms) -56: [----------] 8 tests from SelectModuleTest (7 ms total) +56: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) +56: [----------] 8 tests from SelectModuleTest (41 ms total) 56: 56: [----------] 10 tests from SurfaceAreaTest 56: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -38287,14 +38323,14 @@ 56: [ RUN ] SurfaceAreaTest.SurfacePoints42 56: [ OK ] SurfaceAreaTest.SurfacePoints42 (0 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints122 -56: [ OK ] SurfaceAreaTest.SurfacePoints122 (0 ms) +56: [ OK ] SurfaceAreaTest.SurfacePoints122 (1 ms) 56: [ RUN ] SurfaceAreaTest.Computes100Points 56: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 56: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC -56: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (0 ms) +56: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 56: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -56: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -56: [----------] 10 tests from SurfaceAreaTest (4 ms total) +56: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (2 ms) +56: [----------] 10 tests from SurfaceAreaTest (22 ms total) 56: 56: [----------] 4 tests from TopologyInformation 56: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -38356,7 +38392,7 @@ 56: There were 4 NOTEs 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -56: Setting the LD random seed to -144966217 +56: Setting the LD random seed to 1912575999 56: 56: Generated 330891 of the 330891 non-bonded parameter combinations 56: @@ -38368,8 +38404,8 @@ 56: Analysing Protein... 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (104 ms) -56: [----------] 4 tests from TopologyInformation (106 ms total) +56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (294 ms) +56: [----------] 4 tests from TopologyInformation (296 ms total) 56: 56: [----------] 4 tests from TrajectoryModuleTest 56: [ RUN ] TrajectoryModuleTest.BasicTest @@ -38386,7 +38422,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.BasicTest (1 ms) +56: [ OK ] TrajectoryModuleTest.BasicTest (2 ms) 56: [ RUN ] TrajectoryModuleTest.PlotsXOnly 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38401,7 +38437,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.PlotsXOnly (0 ms) +56: [ OK ] TrajectoryModuleTest.PlotsXOnly (2 ms) 56: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38416,7 +38452,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (0 ms) +56: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (6 ms) 56: [ RUN ] TrajectoryModuleTest.HandlesNoForces 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38431,8 +38467,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.HandlesNoForces (0 ms) -56: [----------] 4 tests from TrajectoryModuleTest (3 ms total) +56: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) +56: [----------] 4 tests from TrajectoryModuleTest (13 ms total) 56: 56: [----------] 5 tests from UnionFinderTest 56: [ RUN ] UnionFinderTest.WorksEmpty @@ -38485,7 +38521,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/1 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38518,7 +38554,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/2 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38551,7 +38587,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/3 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38584,7 +38620,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/4 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38617,7 +38653,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/5 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38650,7 +38686,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/6 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38683,7 +38719,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/7 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38716,7 +38752,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (6 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/8 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38749,7 +38785,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38782,7 +38818,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38815,7 +38851,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/11 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38848,7 +38884,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/12 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38881,7 +38917,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/13 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38914,7 +38950,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/14 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38947,7 +38983,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/15 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38980,7 +39016,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/16 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39013,7 +39049,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/17 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39046,7 +39082,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39079,7 +39115,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/19 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39112,7 +39148,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/20 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39145,7 +39181,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/21 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39178,7 +39214,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/22 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39211,7 +39247,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/23 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39244,7 +39280,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/24 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39275,7 +39311,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (49 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/25 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39306,7 +39342,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (41 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39337,7 +39373,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (39 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/27 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39368,7 +39404,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/28 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39399,7 +39435,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/29 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39430,7 +39466,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/30 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39461,7 +39497,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (48 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/31 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39492,7 +39528,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (44 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/32 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39525,7 +39561,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/33 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39558,7 +39594,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/34 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39591,7 +39627,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/35 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39624,7 +39660,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/36 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39657,7 +39693,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/37 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39690,7 +39726,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/38 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39723,7 +39759,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/39 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39756,7 +39792,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/40 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39787,7 +39823,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/41 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39818,7 +39854,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/42 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39849,7 +39885,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/43 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39880,7 +39916,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/44 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39911,7 +39947,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/45 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39942,7 +39978,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/46 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39973,7 +40009,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/47 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -40004,7 +40040,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/48 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40035,7 +40071,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/49 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40066,7 +40102,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/50 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40097,7 +40133,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/51 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40128,7 +40164,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (6 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/52 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40159,7 +40195,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/53 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40190,7 +40226,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/54 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40221,7 +40257,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/55 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40252,7 +40288,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/56 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40285,7 +40321,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (40 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/57 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40318,7 +40354,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (39 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/58 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40351,7 +40387,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (43 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/59 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40384,7 +40420,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/60 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40417,7 +40453,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (45 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/61 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40450,7 +40486,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (39 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/62 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40483,7 +40519,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/63 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40516,7 +40552,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/64 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40549,7 +40585,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/65 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40582,7 +40618,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/66 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40615,7 +40651,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/67 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40648,7 +40684,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/68 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40681,7 +40717,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/69 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40714,7 +40750,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (53 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/70 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40747,7 +40783,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/71 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40780,7 +40816,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/72 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40811,7 +40847,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/73 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40842,7 +40878,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/74 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40873,7 +40909,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/75 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40904,7 +40940,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/76 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40935,7 +40971,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/77 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40966,7 +41002,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/78 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40997,7 +41033,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/79 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -41028,7 +41064,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/80 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41061,7 +41097,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (34 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/81 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41094,7 +41130,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (50 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/82 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41127,7 +41163,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/83 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41160,7 +41196,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/84 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41193,7 +41229,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (40 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/85 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41226,7 +41262,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (46 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/86 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41259,7 +41295,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (45 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/87 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41292,7 +41328,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (52 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/88 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41325,7 +41361,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/89 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41358,7 +41394,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/90 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41391,7 +41427,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/91 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41424,7 +41460,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/92 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41457,7 +41493,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/93 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41490,7 +41526,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (28 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/94 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41523,7 +41559,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/95 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41556,7 +41592,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/96 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41589,7 +41625,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/97 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41622,7 +41658,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/98 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41655,7 +41691,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/99 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41688,7 +41724,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/100 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41721,7 +41757,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/101 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41754,7 +41790,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/102 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41787,7 +41823,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/103 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41820,7 +41856,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/104 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41853,7 +41889,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/105 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41886,7 +41922,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/106 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41919,7 +41955,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/107 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41952,7 +41988,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/108 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41985,7 +42021,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/109 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42018,7 +42054,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/110 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42051,7 +42087,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/111 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42084,7 +42120,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (39 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/112 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42117,7 +42153,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/113 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42150,7 +42186,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/114 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42183,7 +42219,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/115 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42216,7 +42252,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/116 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42249,7 +42285,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/117 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42282,7 +42318,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/118 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42315,7 +42351,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/119 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42348,7 +42384,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/120 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42381,7 +42417,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (88 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/121 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42414,7 +42450,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (82 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/122 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42447,7 +42483,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (34 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (87 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/123 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42480,7 +42516,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (80 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/124 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42513,7 +42549,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (110 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/125 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42546,7 +42582,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (36 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (86 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/126 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42579,7 +42615,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (81 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/127 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42612,7 +42648,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (80 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/128 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42645,7 +42681,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/129 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42678,7 +42714,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/130 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42711,7 +42747,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/131 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42744,7 +42780,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/132 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42777,7 +42813,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/133 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42810,7 +42846,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/134 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42843,7 +42879,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/135 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42876,7 +42912,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/136 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42909,7 +42945,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/137 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42942,7 +42978,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/138 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42975,7 +43011,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/139 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43008,7 +43044,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/140 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43041,7 +43077,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/141 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43074,7 +43110,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/142 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43107,7 +43143,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/143 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43140,7 +43176,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/144 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43173,7 +43209,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/145 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43206,7 +43242,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/146 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43239,7 +43275,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/147 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43272,7 +43308,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/148 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43305,7 +43341,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/149 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43338,7 +43374,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/150 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43371,7 +43407,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/151 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43404,7 +43440,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/152 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43437,7 +43473,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/153 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43470,7 +43506,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (32 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/154 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43503,7 +43539,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/155 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43536,7 +43572,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/156 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43569,7 +43605,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/157 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43602,7 +43638,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/158 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43635,7 +43671,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/159 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43668,8 +43704,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (13 ms) -56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (1765 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (37 ms) +56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (4542 ms total) 56: 56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 @@ -43702,7 +43738,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (59 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43733,7 +43769,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (67 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43764,7 +43800,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (60 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43795,7 +43831,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (64 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43826,7 +43862,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (66 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43857,7 +43893,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (62 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43888,7 +43924,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43919,7 +43955,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (66 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -43950,7 +43986,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -43981,7 +44017,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44012,7 +44048,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44043,7 +44079,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44074,7 +44110,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44105,7 +44141,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44136,7 +44172,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44167,7 +44203,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44198,7 +44234,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44229,7 +44265,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44260,7 +44296,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44291,7 +44327,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44322,7 +44358,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44353,7 +44389,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44384,7 +44420,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44415,8 +44451,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (6 ms) -56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (342 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (8 ms) +56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (789 ms total) 56: 56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 @@ -44451,7 +44487,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44484,7 +44520,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44517,7 +44553,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44550,7 +44586,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44583,7 +44619,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44616,7 +44652,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44649,7 +44685,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44682,7 +44718,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44715,7 +44751,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44748,7 +44784,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44781,7 +44817,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (34 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44814,7 +44850,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -44845,7 +44881,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (42 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -44876,7 +44912,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (39 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -44907,7 +44943,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (45 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -44938,7 +44974,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44971,7 +45007,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45004,7 +45040,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45037,7 +45073,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45070,7 +45106,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -45101,7 +45137,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -45132,7 +45168,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -45163,7 +45199,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -45194,7 +45230,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -45225,7 +45261,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -45256,7 +45292,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -45287,7 +45323,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -45318,7 +45354,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45351,7 +45387,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (46 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45384,7 +45420,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (41 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45417,7 +45453,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45450,7 +45486,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45483,7 +45519,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45516,7 +45552,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (34 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45549,7 +45585,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45582,7 +45618,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -45613,7 +45649,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -45644,7 +45680,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -45675,7 +45711,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (41 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -45706,7 +45742,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (28 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45739,7 +45775,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45772,7 +45808,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45805,7 +45841,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45838,7 +45874,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45871,7 +45907,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45904,7 +45940,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45937,7 +45973,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45970,7 +46006,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46003,7 +46039,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46036,7 +46072,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46069,7 +46105,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46102,7 +46138,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46135,7 +46171,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46168,7 +46204,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46201,7 +46237,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46234,7 +46270,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46267,7 +46303,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46300,7 +46336,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46333,7 +46369,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46366,7 +46402,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46399,7 +46435,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (83 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46432,7 +46468,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (71 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46465,7 +46501,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (57 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46498,7 +46534,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (62 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46531,7 +46567,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46564,7 +46600,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46597,7 +46633,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46630,7 +46666,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46663,7 +46699,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46696,7 +46732,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46729,7 +46765,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46762,7 +46798,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46795,7 +46831,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46828,7 +46864,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46861,7 +46897,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46894,7 +46930,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46927,7 +46963,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46960,7 +46996,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46993,7 +47029,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (31 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -47026,8 +47062,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (12 ms) -56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (837 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (29 ms) +56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (2184 ms total) 56: 56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 @@ -47060,7 +47096,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (68 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -47091,7 +47127,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (47 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -47122,7 +47158,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (46 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -47153,7 +47189,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (65 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -47184,7 +47220,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -47215,7 +47251,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -47246,7 +47282,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -47277,7 +47313,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -47308,7 +47344,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -47339,7 +47375,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -47370,7 +47406,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -47401,8 +47437,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (6 ms) -56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (163 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (15 ms) +56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (382 ms total) 56: 56: [----------] 3 tests from GyrateTests/GyrateModuleTest 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -47410,20 +47446,20 @@ 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (2 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (16 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (2 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (3 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (2 ms) -56: [----------] 3 tests from GyrateTests/GyrateModuleTest (8 ms total) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (5 ms) +56: [----------] 3 tests from GyrateTests/GyrateModuleTest (25 ms total) 56: 56: [----------] 6 tests from HBondTests/HbondModuleTest 56: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -47432,21 +47468,21 @@ 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/0 (4 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/0 (12 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/1 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/1 (4 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/1 (24 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/2 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/2 (25 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/2 (69 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/3 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47454,22 +47490,22 @@ 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 56: Merging hbonds with Acceptor and Donor swapped -56: [ OK ] HBondTests/HbondModuleTest.Works/3 (26 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/3 (73 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/4 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/4 (26 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/4 (71 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/5 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/5 (27 ms) -56: [----------] 6 tests from HBondTests/HbondModuleTest (129 ms total) +56: [ OK ] HBondTests/HbondModuleTest.Works/5 (57 ms) +56: [----------] 6 tests from HBondTests/HbondModuleTest (336 ms total) 56: 56: [----------] 4 tests from MoleculeTests/ScatteringModule 56: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -47494,7 +47530,7 @@ 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (4 ms) +56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (17 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -47524,7 +47560,7 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (82 ms) +56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (212 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -47547,7 +47583,7 @@ 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (3 ms) +56: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (16 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -47577,16 +47613,16 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (19 ms) -56: [----------] 4 tests from MoleculeTests/ScatteringModule (111 ms total) +56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (53 ms) +56: [----------] 4 tests from MoleculeTests/ScatteringModule (306 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 385 tests from 24 test suites ran. (3717 ms total) +56: [==========] 385 tests from 24 test suites ran. (9703 ms total) 56: [ PASSED ] 385 tests. 56: 56: YOU HAVE 1 DISABLED TEST 56: -56/87 Test #56: TrajectoryAnalysisUnitTests ............... Passed 3.73 sec +56/87 Test #56: TrajectoryAnalysisUnitTests ............... Passed 9.73 sec test 57 Start 57: EnergyAnalysisUnitTests @@ -47611,8 +47647,8 @@ 57: 57: 57: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -57: [ OK ] DhdlTest.ExtractDhdl (3 ms) -57: [----------] 1 test from DhdlTest (3 ms total) +57: [ OK ] DhdlTest.ExtractDhdl (14 ms) +57: [----------] 1 test from DhdlTest (14 ms total) 57: 57: [----------] 1 test from OriresTest 57: [ RUN ] OriresTest.ExtractOrires @@ -47623,8 +47659,8 @@ 57: End your selection with 0 57: Selecting all 7 orientation restraints 57: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -57: [ OK ] OriresTest.ExtractOrires (3 ms) -57: [----------] 1 test from OriresTest (3 ms total) +57: [ OK ] OriresTest.ExtractOrires (17 ms) +57: [----------] 1 test from OriresTest (17 ms total) 57: 57: [----------] 5 tests from EnergyTest 57: [ RUN ] EnergyTest.ExtractEnergy @@ -47655,7 +47691,7 @@ 57: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 57: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 57: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -57: [ OK ] EnergyTest.ExtractEnergy (1 ms) +57: [ OK ] EnergyTest.ExtractEnergy (8 ms) 57: [ RUN ] EnergyTest.ExtractEnergyByNumber 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: @@ -47684,7 +47720,7 @@ 57: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 57: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 57: Pres. DC -268.49 3 8.52175 13.2804 (bar) -57: [ OK ] EnergyTest.ExtractEnergyByNumber (0 ms) +57: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) 57: [ RUN ] EnergyTest.ExtractEnergyMixed 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: @@ -47741,7 +47777,7 @@ 57: Energy Average Err.Est. RMSD Tot-Drift 57: ------------------------------------------------------------------------------- 57: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -57: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (0 ms) +57: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (1 ms) 57: [ RUN ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 57: @@ -47769,8 +47805,8 @@ 57: ------------------------------------------------------------------------------- 57: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 57: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -57: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -57: [----------] 5 tests from EnergyTest (4 ms total) +57: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (2 ms) +57: [----------] 5 tests from EnergyTest (15 ms total) 57: 57: [----------] 2 tests from ViscosityTest 57: [ RUN ] ViscosityTest.EinsteinViscosity @@ -47796,7 +47832,7 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosity (68 ms) +57: [ OK ] ViscosityTest.EinsteinViscosity (89 ms) 57: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -47820,13 +47856,13 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (58 ms) -57: [----------] 2 tests from ViscosityTest (127 ms total) +57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (67 ms) +57: [----------] 2 tests from ViscosityTest (157 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 11 tests from 5 test suites ran. (139 ms total) +57: [==========] 11 tests from 5 test suites ran. (206 ms total) 57: [ PASSED ] 11 tests. -57/87 Test #57: EnergyAnalysisUnitTests ................... Passed 0.15 sec +57/87 Test #57: EnergyAnalysisUnitTests ................... Passed 0.22 sec test 58 Start 58: ToolUnitTests @@ -47866,7 +47902,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to 2147441655 +58: Setting the LD random seed to -558106753 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -47894,7 +47930,7 @@ 58: comm-mode = Linear 58: nstcomm = 100 58: bd-fric = 0 -58: ld-seed = 2147441655 +58: ld-seed = -558106753 58: emtol = 10 58: emstep = 0.01 58: niter = 20 @@ -50795,21 +50831,21 @@ 58: Compressed X: 156 (total 156 atoms) 58: Or. Res. Fit: 156 (total 156 atoms) 58: QMMM : 156 (total 156 atoms) -58: [ OK ] DumpTest.WorksWithTpr (2 ms) +58: [ OK ] DumpTest.WorksWithTpr (38 ms) 58: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -58: [----------] 2 tests from DumpTest (2 ms total) +58: [----------] 2 tests from DumpTest (38 ms total) 58: 58: [----------] 3 tests from HelpwritingTest 58: [ RUN ] HelpwritingTest.ConvertTprWritesHelp -58: [ OK ] HelpwritingTest.ConvertTprWritesHelp (0 ms) +58: [ OK ] HelpwritingTest.ConvertTprWritesHelp (8 ms) 58: [ RUN ] HelpwritingTest.DumpWritesHelp -58: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) +58: [ OK ] HelpwritingTest.DumpWritesHelp (1 ms) 58: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 58: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) -58: [----------] 3 tests from HelpwritingTest (0 ms total) +58: [----------] 3 tests from HelpwritingTest (11 ms total) 58: 58: [----------] 7 tests from GmxMakeNdx 58: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -50839,7 +50875,7 @@ 58: 'ri': residue index 58: 58: > -58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (1 ms) +58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (4 ms) 58: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 58: Going to read 1 old index file(s) 58: Deducing 22 atoms in the system from indices in the index file @@ -50873,7 +50909,7 @@ 58: Merged two groups with OR: 22 10 -> 22 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) +58: [ OK ] GmxMakeNdx.HandlesNoStructureInput (1 ms) 58: [ RUN ] GmxMakeNdx.HandlesNotProtein 58: Going to read 1 old index file(s) 58: Deducing 6 atoms in the system from indices in the index file @@ -50888,7 +50924,7 @@ 58: 'ri': residue index 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesNotProtein (0 ms) +58: [ OK ] GmxMakeNdx.HandlesNotProtein (1 ms) 58: [ RUN ] GmxMakeNdx.HandlesEmptyIndexResult 58: Going to read 1 old index file(s) 58: Deducing 22 atoms in the system from indices in the index file @@ -50923,7 +50959,7 @@ 58: Group is empty 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (0 ms) +58: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (1 ms) 58: [ RUN ] GmxMakeNdx.HandlesEmptyIndexFile 58: Going to read 1 old index file(s) 58: Deducing 6 atoms in the system from indices in the index file @@ -50941,7 +50977,7 @@ 58: Removed group 0 'System' 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (0 ms) +58: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (1 ms) 58: [ RUN ] GmxMakeNdx.Splitres 58: 58: Reading structure file @@ -50964,7 +51000,7 @@ 58: Splitting group 1 'Water' into residues 58: 58: > -58: [ OK ] GmxMakeNdx.Splitres (0 ms) +58: [ OK ] GmxMakeNdx.Splitres (7 ms) 58: [ RUN ] GmxMakeNdx.Splitat 58: 58: Reading structure file @@ -50987,8 +51023,8 @@ 58: Splitting group 1 'Water' into atoms 58: 58: > -58: [ OK ] GmxMakeNdx.Splitat (0 ms) -58: [----------] 7 tests from GmxMakeNdx (3 ms total) +58: [ OK ] GmxMakeNdx.Splitat (1 ms) +58: [----------] 7 tests from GmxMakeNdx (18 ms total) 58: 58: [----------] 4 tests from ReportMethodsTest 58: @@ -51021,7 +51057,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to -151056417 +58: Setting the LD random seed to 1937750005 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51053,7 +51089,7 @@ 58: with a cut-off of 1 nm. 58: A single cut-off of 1.1 nm was used for Van der Waals interactions. 58: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -58: [----------] 4 tests from ReportMethodsTest (0 ms total) +58: [----------] 4 tests from ReportMethodsTest (1 ms total) 58: 58: [----------] 4 tests from ConvertTprTest 58: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -51092,7 +51128,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -58: Setting the LD random seed to -281838299 +58: Setting the LD random seed to -21004825 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51140,7 +51176,7 @@ 58: Run end step 200000 58: Run end time 200 ps 58: -58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (99 ms) +58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (369 ms) 58: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -51175,7 +51211,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -58: Setting the LD random seed to -277123073 +58: Setting the LD random seed to -806379530 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51205,7 +51241,7 @@ 58: Run end step 100000 58: Run end time 100 ps 58: -58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (98 ms) +58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (354 ms) 58: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -51241,7 +51277,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Setting nsteps to 102 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -58: Setting the LD random seed to -235412005 +58: Setting the LD random seed to 1541142703 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51270,7 +51306,7 @@ 58: Run end step 102 58: Run end time 0.102 ps 58: -58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (99 ms) +58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (405 ms) 58: [ RUN ] ConvertTprTest.generateVelocitiesTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -51305,7 +51341,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -58: Setting the LD random seed to -672509958 +58: Setting the LD random seed to -1744846981 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51317,8 +51353,8 @@ 58: Analysing Protein... 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] ConvertTprTest.generateVelocitiesTest (99 ms) -58: [----------] 4 tests from ConvertTprTest (397 ms total) +58: [ OK ] ConvertTprTest.generateVelocitiesTest (284 ms) +58: [----------] 4 tests from ConvertTprTest (1416 ms total) 58: 58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -51335,7 +51371,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (7 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51351,7 +51387,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (1 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51365,7 +51401,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (2 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51382,7 +51418,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (1 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51399,7 +51435,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (1 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51427,7 +51463,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (2 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51443,7 +51479,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (2 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51457,7 +51493,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (1 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51474,7 +51510,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (3 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51506,7 +51542,7 @@ 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' 58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (3 ms total) +58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (27 ms total) 58: 58: [----------] 30 tests from Works/TrjconvDumpTest 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -51539,7 +51575,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (7 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -51550,7 +51586,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (3 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -51561,7 +51597,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 (2 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -51573,7 +51609,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (2 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -51585,7 +51621,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (2 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -51598,7 +51634,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -51666,7 +51702,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (3 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -51677,7 +51713,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -51691,7 +51727,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (2 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -51705,7 +51741,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (2 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -51720,7 +51756,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (2 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -51735,7 +51771,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -51763,7 +51799,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -51776,7 +51812,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 (4 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -51790,7 +51826,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -51872,12 +51908,12 @@ 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -58: [----------] 30 tests from Works/TrjconvDumpTest (6 ms total) +58: [----------] 30 tests from Works/TrjconvDumpTest (51 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 62 tests from 7 test suites ran. (613 ms total) +58: [==========] 62 tests from 7 test suites ran. (2622 ms total) 58: [ PASSED ] 62 tests. -58/87 Test #58: ToolUnitTests ............................. Passed 0.62 sec +58/87 Test #58: ToolUnitTests ............................. Passed 2.65 sec test 59 Start 59: FileIOTests @@ -51904,10 +51940,10 @@ 59: 59: [----------] 2 tests from FileMD5Test 59: [ RUN ] FileMD5Test.CanComputeMD5 -59: [ OK ] FileMD5Test.CanComputeMD5 (0 ms) +59: [ OK ] FileMD5Test.CanComputeMD5 (5 ms) 59: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 59: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -59: [----------] 2 tests from FileMD5Test (0 ms total) +59: [----------] 2 tests from FileMD5Test (6 ms total) 59: 59: [----------] 4 tests from FileTypeTest 59: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -51937,8 +51973,8 @@ 59: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 59: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 59: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -59: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) -59: [----------] 4 tests from MrcDensityMap (0 ms total) +59: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (2 ms) +59: [----------] 4 tests from MrcDensityMap (4 ms total) 59: 59: [----------] 8 tests from MrcDensityMapHeaderTest 59: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -51957,7 +51993,7 @@ 59: [ OK ] MrcDensityMapHeaderTest.GetsCorrectExtents (0 ms) 59: [ RUN ] MrcDensityMapHeaderTest.IsSane 59: [ OK ] MrcDensityMapHeaderTest.IsSane (0 ms) -59: [----------] 8 tests from MrcDensityMapHeaderTest (0 ms total) +59: [----------] 8 tests from MrcDensityMapHeaderTest (1 ms total) 59: 59: [----------] 10 tests from ReadTest 59: [ RUN ] ReadTest.get_eint_ReadsInteger @@ -52010,7 +52046,7 @@ 59: [ OK ] ReadTest.get_ereal_WarnsAboutString (0 ms) 59: [ RUN ] ReadTest.setStringEntry_ReturnsCorrectString 59: [ OK ] ReadTest.setStringEntry_ReturnsCorrectString (0 ms) -59: [----------] 10 tests from ReadTest (0 ms total) +59: [----------] 10 tests from ReadTest (1 ms total) 59: 59: [----------] 3 tests from TimeControlTest 59: [ RUN ] TimeControlTest.UnSetHasNoValue @@ -52044,14 +52080,14 @@ 59: 59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 -59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms) +59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (1 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total) +59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (2 ms total) 59: 59: [----------] 360 tests from FileTypeMatch/FileTypeTest 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -52774,23 +52810,23 @@ 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -59: [----------] 360 tests from FileTypeMatch/FileTypeTest (0 ms total) +59: [----------] 360 tests from FileTypeMatch/FileTypeTest (1 ms total) 59: 59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 -59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (0 ms) +59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (7 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 -59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (0 ms) +59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (2 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 -59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) +59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (1 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 -59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) +59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (4 ms) +59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (15 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 413 tests from 15 test suites ran. (4 ms total) +59: [==========] 413 tests from 15 test suites ran. (36 ms total) 59: [ PASSED ] 413 tests. -59/87 Test #59: FileIOTests ............................... Passed 0.02 sec +59/87 Test #59: FileIOTests ............................... Passed 0.07 sec test 60 Start 60: SelectionUnitTests @@ -52806,23 +52842,23 @@ 60: 60: [----------] 15 tests from IndexBlockTest 60: [ RUN ] IndexBlockTest.CreatesUnknownBlock -60: [ OK ] IndexBlockTest.CreatesUnknownBlock (0 ms) +60: [ OK ] IndexBlockTest.CreatesUnknownBlock (8 ms) 60: [ RUN ] IndexBlockTest.CreatesAtomBlock -60: [ OK ] IndexBlockTest.CreatesAtomBlock (0 ms) +60: [ OK ] IndexBlockTest.CreatesAtomBlock (1 ms) 60: [ RUN ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology -60: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (0 ms) +60: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (3 ms) 60: [ RUN ] IndexBlockTest.CreatesResidueBlocksForComplexTopology -60: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (0 ms) +60: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (6 ms) 60: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology -60: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (0 ms) +60: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (6 ms) 60: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology -60: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (0 ms) +60: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (3 ms) 60: [ RUN ] IndexBlockTest.CreatesSingleBlock -60: [ OK ] IndexBlockTest.CreatesSingleBlock (0 ms) +60: [ OK ] IndexBlockTest.CreatesSingleBlock (3 ms) 60: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksPositive -60: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksPositive (0 ms) +60: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksPositive (7 ms) 60: [ RUN ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive -60: [ OK ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive (0 ms) +60: [ OK ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive (4 ms) 60: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksNegative 60: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksNegative (0 ms) 60: [ RUN ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial @@ -52835,32 +52871,32 @@ 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 60: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -60: [----------] 15 tests from IndexBlockTest (0 ms total) +60: [----------] 15 tests from IndexBlockTest (47 ms total) 60: 60: [----------] 11 tests from IndexMapTest 60: [ RUN ] IndexMapTest.InitializesAtomBlock -60: [ OK ] IndexMapTest.InitializesAtomBlock (0 ms) +60: [ OK ] IndexMapTest.InitializesAtomBlock (5 ms) 60: [ RUN ] IndexMapTest.InitializesOrgIdGroupAtom -60: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (0 ms) +60: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (5 ms) 60: [ RUN ] IndexMapTest.InitializesOrgIdGroupSingle -60: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (0 ms) +60: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (4 ms) 60: [ RUN ] IndexMapTest.InitializesOrgIdGroupResidue -60: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (0 ms) +60: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (12 ms) 60: [ RUN ] IndexMapTest.InitializesOrgIdGroupMolecule -60: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (0 ms) +60: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (2 ms) 60: [ RUN ] IndexMapTest.InitializesOrgIdGroupAll -60: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (0 ms) +60: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (4 ms) 60: [ RUN ] IndexMapTest.InitializesMoleculeBlock -60: [ OK ] IndexMapTest.InitializesMoleculeBlock (0 ms) +60: [ OK ] IndexMapTest.InitializesMoleculeBlock (3 ms) 60: [ RUN ] IndexMapTest.MapsSingleBlock -60: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) +60: [ OK ] IndexMapTest.MapsSingleBlock (4 ms) 60: [ RUN ] IndexMapTest.MapsResidueBlocks -60: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) +60: [ OK ] IndexMapTest.MapsResidueBlocks (3 ms) 60: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask -60: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) +60: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (4 ms) 60: [ RUN ] IndexMapTest.HandlesMultipleRequests -60: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -60: [----------] 11 tests from IndexMapTest (0 ms total) +60: [ OK ] IndexMapTest.HandlesMultipleRequests (3 ms) +60: [----------] 11 tests from IndexMapTest (55 ms total) 60: 60: [----------] 3 tests from IndexGroupsAndNamesTest 60: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -52873,23 +52909,23 @@ 60: 60: [----------] 15 tests from NeighborhoodSearchTest 60: [ RUN ] NeighborhoodSearchTest.SimpleSearch -60: [ OK ] NeighborhoodSearchTest.SimpleSearch (9 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearch (31 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (8 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (26 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchBox 60: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (22 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (11 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 60: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -60: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (5 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 60: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -60: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (22 ms) +60: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (86 ms) 60: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 60: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 60: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -52899,14 +52935,14 @@ 60: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 60: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -60: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (10 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 60: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -60: [----------] 15 tests from NeighborhoodSearchTest (54 ms total) +60: [----------] 15 tests from NeighborhoodSearchTest (197 ms total) 60: 60: [----------] 13 tests from PositionCalculationTest 60: [ RUN ] PositionCalculationTest.ComputesAtomPositions -60: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) +60: [ OK ] PositionCalculationTest.ComputesAtomPositions (7 ms) 60: [ RUN ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex 60: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (0 ms) 60: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions @@ -52924,20 +52960,20 @@ 60: [ RUN ] PositionCalculationTest.ComputesPositionMask 60: [ OK ] PositionCalculationTest.ComputesPositionMask (0 ms) 60: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms -60: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (0 ms) +60: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (5 ms) 60: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 60: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) 60: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations 60: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 60: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 60: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -60: [----------] 13 tests from PositionCalculationTest (1 ms total) +60: [----------] 13 tests from PositionCalculationTest (21 ms total) 60: 60: [----------] 33 tests from SelectionCollectionTest 60: [ RUN ] SelectionCollectionTest.HandlesNoSelections 60: [ OK ] SelectionCollectionTest.HandlesNoSelections (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType -60: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (0 ms) +60: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (1 ms) 60: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests 60: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry @@ -52957,7 +52993,7 @@ 60: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 60: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 -60: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (0 ms) +60: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (6 ms) 60: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 60: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 @@ -53000,17 +53036,17 @@ 60: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 60: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 60: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -60: [----------] 33 tests from SelectionCollectionTest (4 ms total) +60: [----------] 33 tests from SelectionCollectionTest (14 ms total) 60: 60: [----------] 14 tests from SelectionCollectionInteractiveTest 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput -60: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (10 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation -60: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (1 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput 60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput -60: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (1 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups 60: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections @@ -53018,7 +53054,7 @@ 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus 60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus -60: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (6 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus 60: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline @@ -53031,150 +53067,150 @@ 60: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -60: [----------] 14 tests from SelectionCollectionInteractiveTest (2 ms total) +60: [----------] 14 tests from SelectionCollectionInteractiveTest (34 ms total) 60: 60: [----------] 70 tests from SelectionCollectionDataTest 60: [ RUN ] SelectionCollectionDataTest.HandlesAllNone 60: [ OK ] SelectionCollectionDataTest.HandlesAllNone (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr -60: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesResnr -60: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesResnr (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesResIndex -60: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesResIndex (8 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex -60: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (10 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesAtomname -60: [ OK ] SelectionCollectionDataTest.HandlesAtomname (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesAtomname (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname -60: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype -60: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesChain -60: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesChain (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMass -60: [ OK ] SelectionCollectionDataTest.HandlesMass (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMass (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesCharge -60: [ OK ] SelectionCollectionDataTest.HandlesCharge (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesCharge (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc -60: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode -60: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy -60: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBeta -60: [ OK ] SelectionCollectionDataTest.HandlesBeta (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBeta (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesResname -60: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesResname (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue -60: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName -60: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (8 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (8 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (14 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (9 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (12 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -60: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (2 ms) 60: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges -60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) +60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) 60: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology -60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) +60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets -60: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames -60: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections -60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed -60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections -60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (9 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed -60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions -60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers -60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions -60: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges -60: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges -60: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode -60: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching -60: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching -60: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean -60: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters -60: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (8 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions -60: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (2 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame -60: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods -60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions -60: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (2 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 60: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -60: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (2 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions -60: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables -60: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables -60: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables -60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable -60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables -60: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis -60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables -60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (2 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables -60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables -60: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups -60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups -60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 -60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (4 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (1 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (0 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (2 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (4 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) -60: [----------] 70 tests from SelectionCollectionDataTest (22 ms total) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) +60: [----------] 70 tests from SelectionCollectionDataTest (349 ms total) 60: 60: [----------] 17 tests from SelectionOptionTest 60: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -53211,7 +53247,7 @@ 60: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 60: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 60: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -60: [----------] 17 tests from SelectionOptionTest (1 ms total) +60: [----------] 17 tests from SelectionOptionTest (6 ms total) 60: 60: [----------] 9 tests from SelectionFileOptionTest 60: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -53235,9 +53271,9 @@ 60: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 201 tests from 11 test suites ran. (90 ms total) +60: [==========] 201 tests from 11 test suites ran. (729 ms total) 60: [ PASSED ] 201 tests. -60/87 Test #60: SelectionUnitTests ........................ Passed 0.10 sec +60/87 Test #60: SelectionUnitTests ........................ Passed 0.75 sec test 61 Start 61: MdrunOutputTests @@ -53248,8 +53284,8 @@ 61: [----------] Global test environment set-up. 61: [----------] 1 test from MdrunTest 61: [ RUN ] MdrunTest.WritesHelp -61: [ OK ] MdrunTest.WritesHelp (23 ms) -61: [----------] 1 test from MdrunTest (23 ms total) +61: [ OK ] MdrunTest.WritesHelp (34 ms) +61: [----------] 1 test from MdrunTest (34 ms total) 61: 61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -53282,7 +53318,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to 2045769131 +61: Setting the LD random seed to -270825485 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -53303,9 +53339,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.031 0.015 199.5 +61: Time: 0.034 0.017 199.6 61: (ns/day) (hour/ns) -61: Performance: 11.297 2.124 +61: Performance: 10.016 2.396 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -53320,7 +53356,7 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (19 ms) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (25 ms) 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -53351,7 +53387,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -1413621827 +61: Setting the LD random seed to 508427835 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -53372,9 +53408,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.023 0.012 199.5 +61: Time: 0.112 0.056 199.8 61: (ns/day) (hour/ns) -61: Performance: 14.919 1.609 +61: Performance: 3.094 7.758 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -53389,7 +53425,7 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (15 ms) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (74 ms) 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -53420,7 +53456,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -1086366790 +61: Setting the LD random seed to -1111756941 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -53440,10 +53476,13 @@ 61: 61: Writing final coordinates. 61: +61: NOTE: 26 % of the run time was spent in pair search, +61: you might want to increase nstlist (this has no effect on accuracy) +61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.021 0.011 199.4 +61: Time: 0.272 0.136 199.9 61: (ns/day) (hour/ns) -61: Performance: 16.291 1.473 +61: Performance: 1.270 18.891 61: Reading frame 0 time 0.000 61: # Atoms 3 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -53458,8 +53497,8 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (13 ms) -61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (48 ms total) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (216 ms) +61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (316 ms total) 61: 61: [----------] 2 tests from Argon12/OutputFiles 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -53511,10 +53550,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.025 0.012 199.2 +61: Time: 0.316 0.158 199.9 61: (ns/day) (hour/ns) -61: Performance: 118.710 0.202 -61: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (15 ms) +61: Performance: 9.302 2.580 +61: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (205 ms) 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -53564,11 +53603,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.022 0.011 199.7 +61: Time: 0.405 0.202 200.0 61: (ns/day) (hour/ns) -61: Performance: 132.771 0.181 -61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (14 ms) -61: [----------] 2 tests from Argon12/OutputFiles (29 ms total) +61: Performance: 7.258 3.307 +61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (206 ms) +61: [----------] 2 tests from Argon12/OutputFiles (411 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/Trajectories 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -53595,7 +53634,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to 1719576063 +61: Setting the LD random seed to 1610612727 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53616,10 +53655,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.020 0.010 199.4 +61: Time: 0.260 0.130 199.9 61: (ns/day) (hour/ns) -61: Performance: 60.173 0.399 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (13 ms) +61: Performance: 4.655 5.155 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (140 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -53644,7 +53683,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to -412228770 +61: Setting the LD random seed to -787353 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53665,10 +53704,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.017 0.008 199.4 +61: Time: 0.249 0.125 199.9 61: (ns/day) (hour/ns) -61: Performance: 71.849 0.334 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (12 ms) +61: Performance: 4.847 4.951 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (224 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -53693,7 +53732,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to -369427554 +61: Setting the LD random seed to -1747093650 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53714,11 +53753,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.017 0.008 198.9 +61: Time: 0.246 0.123 199.9 61: (ns/day) (hour/ns) -61: Performance: 72.088 0.333 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (12 ms) -61: [----------] 3 tests from MdrunCanWrite/Trajectories (38 ms total) +61: Performance: 4.905 4.893 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (131 ms) +61: [----------] 3 tests from MdrunCanWrite/Trajectories (496 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/NptTrajectories 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -53745,7 +53784,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to 1341847453 +61: Setting the LD random seed to -4200467 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53766,10 +53805,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.015 0.007 199.3 +61: Time: 0.143 0.072 199.9 61: (ns/day) (hour/ns) -61: Performance: 35.270 0.680 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (11 ms) +61: Performance: 3.614 6.640 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (155 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 61: 61: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -53802,7 +53841,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -134750658 +61: Setting the LD random seed to -42221645 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53823,10 +53862,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.015 0.008 199.2 +61: Time: 0.264 0.132 199.9 61: (ns/day) (hour/ns) -61: Performance: 33.741 0.711 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (11 ms) +61: Performance: 1.964 12.219 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (140 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -53851,7 +53890,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -437256455 +61: Setting the LD random seed to -123748530 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53872,16 +53911,16 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.014 0.007 199.2 +61: Time: 0.295 0.148 199.9 61: (ns/day) (hour/ns) -61: Performance: 36.209 0.663 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (10 ms) -61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (33 ms total) +61: Performance: 1.754 13.681 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (156 ms) +61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (452 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (262 ms total) +61: [==========] 12 tests from 5 test suites ran. (1832 ms total) 61: [ PASSED ] 12 tests. -61/87 Test #61: MdrunOutputTests .......................... Passed 0.27 sec +61/87 Test #61: MdrunOutputTests .......................... Passed 1.86 sec test 62 Start 62: MdrunModulesTests @@ -53919,14 +53958,14 @@ 62: Maximum force = 4.5099883e+03 on atom 3 62: Norm of force = 1.6816849e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -3228109 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -197377 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (5 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (17 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -53955,18 +53994,18 @@ 62: Maximum force = 7.3954834e+03 on atom 2 62: Norm of force = 2.7825089e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1955093010 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -270542081 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (3 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (8 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (4 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (13 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -53997,18 +54036,18 @@ 62: Maximum force = 7.4724790e+03 on atom 2 62: Norm of force = 2.7758003e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 1300232926 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -1116905873 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (3 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (10 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (3 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (13 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -54037,14 +54076,14 @@ 62: Maximum force = 4.5099883e+03 on atom 3 62: Norm of force = 1.6816849e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1475272671 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -604114321 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (4 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (241 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -54073,23 +54112,23 @@ 62: Maximum force = 6.7827656e+03 on atom 2 62: Norm of force = 1.9608866e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1870393711 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1851260927 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (3 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (21 ms) 62: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: Setting the LD random seed to -1210057796 +62: Setting the LD random seed to -152110113 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' -62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (4 ms) +62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (14 ms) 62: [ RUN ] DensityFittingTest.CheckpointWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -54117,7 +54156,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'Argon' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to -47185929 +62: Setting the LD random seed to 1946058750 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: @@ -54135,10 +54174,13 @@ 62: 62: Writing final coordinates. 62: +62: NOTE: 53 % of the run time was spent in pair search, +62: you might want to increase nstlist (this has no effect on accuracy) +62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.019 0.010 198.6 +62: Time: 0.105 0.053 199.8 62: (ns/day) (hour/ns) -62: Performance: 26.967 0.890 +62: Performance: 4.921 4.877 62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 62: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps @@ -54158,12 +54200,12 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.015 0.008 198.8 +62: Time: 0.028 0.014 199.6 62: (ns/day) (hour/ns) -62: Performance: 57.402 0.418 +62: Performance: 30.741 0.781 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (24 ms) -62: [----------] 9 tests from DensityFittingTest (58 ms total) +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (128 ms) +62: [----------] 9 tests from DensityFittingTest (472 ms total) 62: 62: [----------] 4 tests from MimicTest 62: [ RUN ] MimicTest.OneQuantumMol @@ -54204,15 +54246,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 22 % of the run time was spent in pair search, +62: NOTE: 17 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.000 0.000 185.3 +62: Time: 0.000 0.000 183.2 62: (ns/day) (hour/ns) -62: Performance: 542.497 0.044 +62: Performance: 554.958 0.043 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -270730753 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -270536706 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -54221,7 +54263,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.OneQuantumMol (3 ms) +62: [ OK ] MimicTest.OneQuantumMol (10 ms) 62: [ RUN ] MimicTest.AllQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -54260,15 +54302,12 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 20 % of the run time was spent in pair search, -62: you might want to increase nstlist (this has no effect on accuracy) -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.000 0.000 184.9 +62: Time: 0.016 0.008 199.6 62: (ns/day) (hour/ns) -62: Performance: 703.666 0.034 +62: Performance: 10.557 2.273 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1275335425 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1296305681 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -54277,7 +54316,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.AllQuantumMol (2 ms) +62: [ OK ] MimicTest.AllQuantumMol (45 ms) 62: [ RUN ] MimicTest.TwoQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -54316,15 +54355,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 20 % of the run time was spent in pair search, +62: NOTE: 14 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.000 0.000 184.2 +62: Time: 0.001 0.000 187.2 62: (ns/day) (hour/ns) -62: Performance: 699.590 0.034 +62: Performance: 297.527 0.081 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1610594261 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -61112705 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -54333,7 +54372,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.TwoQuantumMol (2 ms) +62: [ OK ] MimicTest.TwoQuantumMol (25 ms) 62: [ RUN ] MimicTest.BondCuts 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -54372,15 +54411,15 @@ 62: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 17 % of the run time was spent in pair search, +62: NOTE: 14 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.000 0.000 191.8 +62: Time: 0.001 0.000 192.1 62: (ns/day) (hour/ns) -62: Performance: 352.861 0.068 +62: Performance: 221.103 0.109 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -16818267 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -206570505 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -54397,8 +54436,8 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.BondCuts (6 ms) -62: [----------] 4 tests from MimicTest (15 ms total) +62: [ OK ] MimicTest.BondCuts (24 ms) +62: [----------] 4 tests from MimicTest (106 ms total) 62: 62: [----------] 2 tests from WithIntegrator/ImdTest 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -54437,11 +54476,11 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 45307. +62: IMD: Listening for IMD connection on port 46235. 62: IMD: -imdwait not set, starting simulation. 62: starting mdrun 'Glycine' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to 804378483 +62: Setting the LD random seed to 2008927934 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -54462,10 +54501,10 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.024 0.012 199.5 +62: Time: 0.039 0.019 199.5 62: (ns/day) (hour/ns) -62: Performance: 43.108 0.557 -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (50 ms) +62: Performance: 26.591 0.903 +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (120 ms) 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -54499,7 +54538,7 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 59043. +62: IMD: Listening for IMD connection on port 38303. 62: IMD: -imdwait not set, starting simulation. 62: 62: Steepest Descents: @@ -54515,7 +54554,7 @@ 62: Potential Energy = 1.1977064e+03 62: Maximum force = 1.7794877e+04 on atom 9 62: Norm of force = 7.8732901e+03 -62: Setting the LD random seed to 2138038254 +62: Setting the LD random seed to -1207960707 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -54524,13 +54563,13 @@ 62: Excluding 3 bonded neighbours molecule type 'Glycine' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (39 ms) -62: [----------] 2 tests from WithIntegrator/ImdTest (90 ms total) +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (99 ms) +62: [----------] 2 tests from WithIntegrator/ImdTest (219 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 15 tests from 3 test suites ran. (227 ms total) +62: [==========] 15 tests from 3 test suites ran. (908 ms total) 62: [ PASSED ] 15 tests. -62/87 Test #62: MdrunModulesTests ......................... Passed 0.24 sec +62/87 Test #62: MdrunModulesTests ......................... Passed 0.94 sec test 63 Start 63: MdrunIOTests @@ -54561,7 +54600,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -16850002 +63: Setting the LD random seed to -298061833 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54578,7 +54617,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) +63: [ OK ] GromppTest.EmptyMdpFileWorks (7 ms) 63: [ RUN ] GromppTest.SimulatedAnnealingWorks 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -54606,7 +54645,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -538185730 +63: Setting the LD random seed to -269779650 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54623,7 +54662,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) +63: [ OK ] GromppTest.SimulatedAnnealingWorks (8 ms) 63: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -54657,7 +54696,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -81824142 +63: Setting the LD random seed to 520017804 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54676,7 +54715,7 @@ 63: This run will generate roughly 0 Mb of data 63: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) 63: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -63: Setting the LD random seed to -1057144949 +63: Setting the LD random seed to -145235975 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54693,7 +54732,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (3 ms) +63: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (13 ms) 63: [ RUN ] GromppTest.HandlesMaxwarn 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -54717,7 +54756,7 @@ 63: There were 2 NOTEs 63: 63: There was 1 WARNING -63: Setting the LD random seed to -1111490828 +63: Setting the LD random seed to -100829954 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54736,7 +54775,7 @@ 63: This run will generate roughly 0 Mb of data 63: [ OK ] GromppTest.HandlesMaxwarn (2 ms) 63: [ RUN ] GromppTest.MaxwarnShouldBePositive -63: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) +63: [ OK ] GromppTest.MaxwarnShouldBePositive (8 ms) 63: [ RUN ] GromppTest.ValidTransformationCoord 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: @@ -54765,7 +54804,7 @@ 63: 2 3 2 0.613 nm 0.000 nm 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -270540866 +63: Setting the LD random seed to -1707262229 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54782,7 +54821,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.ValidTransformationCoord (2 ms) +63: [ OK ] GromppTest.ValidTransformationCoord (3 ms) 63: [ RUN ] GromppTest.InvalidTransformationCoord 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -54808,7 +54847,7 @@ 63: 1 3 5 63: 2 3 2 0.613 nm 0.000 nm 63: 1 3 5 -63: 2 3 2 Setting the LD random seed to -621937413 +63: 2 3 2 Setting the LD random seed to 634125751 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54823,17 +54862,17 @@ 63: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 63: 63: Note that mdrun will redetermine rlist based on the actual pair-list setup -63: [ OK ] GromppTest.InvalidTransformationCoord (2 ms) +63: [ OK ] GromppTest.InvalidTransformationCoord (7 ms) 63: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -63: Setting the LD random seed to -2169941 +63: Setting the LD random seed to -588486739 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: 63: Excluding 2 bonded neighbours molecule type 'Methanol' 63: 63: Excluding 2 bonded neighbours molecule type 'SOL' -63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (3 ms) -63: [----------] 9 tests from GromppTest (23 ms total) +63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (13 ms) +63: [----------] 9 tests from GromppTest (67 ms total) 63: 63: [----------] 6 tests from MdrunTerminationTest 63: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -54861,7 +54900,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -186663041 +63: Setting the LD random seed to -596476555 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -54882,9 +54921,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.019 0.010 199.1 +63: Time: 0.095 0.048 199.6 63: (ns/day) (hour/ns) -63: Performance: 26.940 0.891 +63: Performance: 5.434 4.416 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Setting nsteps to 4 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -54922,10 +54961,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.008 0.004 199.0 +63: Time: 0.021 0.010 199.5 63: (ns/day) (hour/ns) -63: Performance: 61.135 0.393 -63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (20 ms) +63: Performance: 24.811 0.967 +63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (94 ms) 63: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -54952,8 +54991,8 @@ 63: starting mdrun 'spc2' 63: 100 steps, 0.1 ps. 63: -63: Step 9: Run time exceeded 0.000 hours, will terminate the run within 200 steps -63: Setting the LD random seed to 2046793639 +63: Step 8: Run time exceeded 0.000 hours, will terminate the run within 200 steps +63: Setting the LD random seed to -6635769 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -54973,13 +55012,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 14 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.021 0.011 199.5 +63: Time: 0.030 0.015 199.6 63: (ns/day) (hour/ns) -63: Performance: 814.463 0.029 +63: Performance: 572.466 0.042 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Setting nsteps to 102 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -55017,10 +55053,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.008 0.004 198.8 +63: Time: 0.018 0.009 199.5 63: (ns/day) (hour/ns) -63: Performance: 65.185 0.368 -63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (19 ms) +63: Performance: 28.304 0.848 +63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (42 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -55046,7 +55082,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -141723788 +63: Setting the LD random seed to 2071981919 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -55067,9 +55103,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.3 +63: Time: 0.020 0.010 199.0 63: (ns/day) (hour/ns) -63: Performance: 39.224 0.612 +63: Performance: 26.049 0.921 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Setting nsteps to 4 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -55107,9 +55143,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.6 +63: Time: 0.016 0.008 199.4 63: (ns/day) (hour/ns) -63: Performance: 37.846 0.634 +63: Performance: 32.320 0.743 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Setting nsteps to 6 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -55147,9 +55183,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.013 0.007 199.6 +63: Time: 0.024 0.012 199.2 63: (ns/day) (hour/ns) -63: Performance: 38.443 0.624 +63: Performance: 21.614 1.110 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Setting nsteps to 8 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -55187,9 +55223,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 199.6 +63: Time: 0.127 0.064 199.8 63: (ns/day) (hour/ns) -63: Performance: 35.204 0.682 +63: Performance: 4.073 5.892 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 @@ -55205,14 +55241,14 @@ 63: starting mdrun 'spc2' 63: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 63: -63: NOTE: 18 % of the run time was spent in pair search, +63: NOTE: 23 % of the run time was spent in pair search, 63: you might want to increase nstlist (this has no effect on accuracy) 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.000 0.000 179.3 +63: Time: 0.000 0.000 173.3 63: (ns/day) (hour/ns) -63: Performance: 694.230 0.035 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (36 ms) +63: Performance: 498.470 0.048 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (190 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -55238,7 +55274,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -845414707 +63: Setting the LD random seed to 2123611951 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -55258,10 +55294,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 16 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 199.1 +63: Time: 0.440 0.220 199.9 63: (ns/day) (hour/ns) -63: Performance: 34.524 0.695 +63: Performance: 1.178 20.375 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Setting nsteps to 4 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -55298,11 +55337,14 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 23 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.3 +63: Time: 0.319 0.159 199.9 63: (ns/day) (hour/ns) -63: Performance: 59.392 0.404 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (20 ms) +63: Performance: 2.712 8.850 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (548 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -55328,7 +55370,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to 2130704383 +63: Setting the LD random seed to -136413441 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -55349,9 +55391,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.1 +63: Time: 0.016 0.008 198.8 63: (ns/day) (hour/ns) -63: Performance: 33.103 0.725 +63: Performance: 32.069 0.748 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Setting nsteps to 4 63: Input file: @@ -55371,7 +55413,7 @@ 63: Run end step 4 63: Run end time 0.004 ps 63: -63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (12 ms) +63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (26 ms) 63: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -55397,7 +55439,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to 1928789757 +63: Setting the LD random seed to -1367474331 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -55417,10 +55459,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 32 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 199.0 +63: Time: 0.224 0.112 199.9 63: (ns/day) (hour/ns) -63: Performance: 34.746 0.691 +63: Performance: 2.313 10.376 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Setting nsteps to 4 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -55458,11 +55503,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.4 +63: Time: 0.015 0.008 199.6 63: (ns/day) (hour/ns) -63: Performance: 35.863 0.669 -63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (20 ms) -63: [----------] 6 tests from MdrunTerminationTest (130 ms total) +63: Performance: 34.320 0.699 +63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (212 ms) +63: [----------] 6 tests from MdrunTerminationTest (1115 ms total) 63: 63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 63: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -55524,13 +55569,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.013 199.2 +63: Time: 0.073 0.036 199.8 63: (ns/day) (hour/ns) -63: Performance: 115.670 0.207 +63: Performance: 40.257 0.596 63: trr version: GMX_trn_file (single precision) 63: 63: -63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (16 ms) +63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (44 ms) 63: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -55590,13 +55635,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.4 +63: Time: 0.033 0.016 199.8 63: (ns/day) (hour/ns) -63: Performance: 126.100 0.190 +63: Performance: 89.417 0.268 63: 63: -63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (15 ms) -63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (32 ms total) +63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (25 ms) +63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (70 ms total) 63: 63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -55679,9 +55724,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.011 199.1 +63: Time: 0.040 0.020 199.5 63: (ns/day) (hour/ns) -63: Performance: 129.297 0.186 +63: Performance: 74.139 0.324 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -55699,9 +55744,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.4 +63: Time: 0.028 0.014 199.3 63: (ns/day) (hour/ns) -63: Performance: 72.001 0.333 +63: Performance: 55.643 0.431 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -55719,13 +55764,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.5 +63: Time: 0.029 0.015 199.6 63: (ns/day) (hour/ns) -63: Performance: 71.730 0.335 +63: Performance: 53.440 0.449 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (41 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (69 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -55806,9 +55851,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.4 +63: Time: 0.032 0.016 199.5 63: (ns/day) (hour/ns) -63: Performance: 133.251 0.180 +63: Performance: 92.385 0.260 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -55826,9 +55871,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.011 199.5 +63: Time: 0.035 0.017 199.4 63: (ns/day) (hour/ns) -63: Performance: 68.572 0.350 +63: Performance: 44.597 0.538 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -55846,13 +55891,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.5 +63: Time: 0.023 0.012 199.4 63: (ns/day) (hour/ns) -63: Performance: 71.055 0.338 +63: Performance: 66.145 0.363 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (40 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (91 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -55933,9 +55978,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.012 199.5 +63: Time: 0.032 0.016 199.7 63: (ns/day) (hour/ns) -63: Performance: 118.653 0.202 +63: Performance: 91.797 0.261 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -55952,10 +55997,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 33 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.6 +63: Time: 0.220 0.110 199.9 63: (ns/day) (hour/ns) -63: Performance: 66.587 0.360 +63: Performance: 7.057 3.401 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -55972,14 +56020,17 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 17 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.012 198.8 +63: Time: 0.424 0.212 199.9 63: (ns/day) (hour/ns) -63: Performance: 62.549 0.384 +63: Performance: 3.666 6.547 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (44 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (393 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -56060,9 +56111,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.017 199.7 +63: Time: 0.022 0.011 199.6 63: (ns/day) (hour/ns) -63: Performance: 84.073 0.285 +63: Performance: 133.081 0.180 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -56080,9 +56131,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 199.6 +63: Time: 0.032 0.016 199.7 63: (ns/day) (hour/ns) -63: Performance: 51.341 0.467 +63: Performance: 48.527 0.495 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -56100,13 +56151,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.6 +63: Time: 0.031 0.016 199.2 63: (ns/day) (hour/ns) -63: Performance: 33.390 0.719 +63: Performance: 49.943 0.481 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (63 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (99 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -56176,9 +56227,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.038 0.019 199.5 +63: Time: 0.022 0.011 199.5 63: (ns/day) (hour/ns) -63: Performance: 77.558 0.309 +63: Performance: 135.807 0.177 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -56195,9 +56246,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.016 199.4 +63: Time: 0.032 0.016 199.6 63: (ns/day) (hour/ns) -63: Performance: 47.348 0.507 +63: Performance: 47.986 0.500 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -56214,13 +56265,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.044 0.022 199.7 +63: Time: 0.077 0.039 199.7 63: (ns/day) (hour/ns) -63: Performance: 35.386 0.678 +63: Performance: 20.145 1.191 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (66 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (91 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -56292,9 +56343,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.7 +63: Time: 0.031 0.015 199.7 63: (ns/day) (hour/ns) -63: Performance: 85.824 0.280 +63: Performance: 95.180 0.252 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -56313,9 +56364,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.017 199.6 +63: Time: 0.059 0.030 199.7 63: (ns/day) (hour/ns) -63: Performance: 44.617 0.538 +63: Performance: 26.129 0.919 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -56334,13 +56385,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.393 0.197 200.0 +63: Time: 0.133 0.066 199.9 63: (ns/day) (hour/ns) -63: Performance: 3.956 6.067 +63: Performance: 11.723 2.047 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (239 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (123 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -56410,9 +56461,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 199.6 +63: Time: 0.022 0.011 199.6 63: (ns/day) (hour/ns) -63: Performance: 82.174 0.292 +63: Performance: 135.837 0.177 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -56429,9 +56480,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 199.6 +63: Time: 0.056 0.028 199.8 63: (ns/day) (hour/ns) -63: Performance: 46.816 0.513 +63: Performance: 27.854 0.862 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -56448,13 +56499,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.7 +63: Time: 0.078 0.039 199.8 63: (ns/day) (hour/ns) -63: Performance: 33.421 0.718 +63: Performance: 20.011 1.199 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (71 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (99 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -56526,9 +56577,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.012 199.4 +63: Time: 0.036 0.018 199.6 63: (ns/day) (hour/ns) -63: Performance: 118.662 0.202 +63: Performance: 81.138 0.296 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -56547,9 +56598,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 199.6 +63: Time: 0.053 0.027 199.7 63: (ns/day) (hour/ns) -63: Performance: 46.603 0.515 +63: Performance: 29.158 0.823 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -56568,13 +56619,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.038 0.019 199.5 +63: Time: 0.045 0.022 199.7 63: (ns/day) (hour/ns) -63: Performance: 41.202 0.582 +63: Performance: 34.565 0.694 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (56 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (79 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -56675,9 +56726,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 199.5 +63: Time: 0.148 0.074 199.8 63: (ns/day) (hour/ns) -63: Performance: 81.721 0.294 +63: Performance: 19.804 1.212 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -56694,10 +56745,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 36 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.5 +63: Time: 0.088 0.044 199.8 63: (ns/day) (hour/ns) -63: Performance: 49.208 0.488 +63: Performance: 17.666 1.359 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -56715,13 +56769,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.048 0.024 199.5 +63: Time: 0.021 0.011 199.5 63: (ns/day) (hour/ns) -63: Performance: 32.126 0.747 +63: Performance: 72.534 0.331 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (66 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (227 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -56822,9 +56876,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 199.2 +63: Time: 0.147 0.074 199.9 63: (ns/day) (hour/ns) -63: Performance: 96.544 0.249 +63: Performance: 19.966 1.202 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -56842,9 +56896,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.5 +63: Time: 0.040 0.020 199.6 63: (ns/day) (hour/ns) -63: Performance: 45.650 0.526 +63: Performance: 39.174 0.613 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -56862,13 +56916,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.045 0.022 199.6 +63: Time: 0.021 0.010 199.5 63: (ns/day) (hour/ns) -63: Performance: 34.600 0.694 +63: Performance: 75.660 0.317 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (66 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (151 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -56968,10 +57022,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 29 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.7 +63: Time: 0.056 0.028 199.7 63: (ns/day) (hour/ns) -63: Performance: 90.492 0.265 +63: Performance: 52.066 0.461 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -56989,9 +57046,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 199.8 +63: Time: 0.031 0.015 199.6 63: (ns/day) (hour/ns) -63: Performance: 43.212 0.555 +63: Performance: 50.225 0.478 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -57008,14 +57065,17 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 40 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.7 +63: Time: 0.079 0.040 199.8 63: (ns/day) (hour/ns) -63: Performance: 34.020 0.705 +63: Performance: 19.619 1.223 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (64 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (114 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -57115,10 +57175,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 34 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.018 199.7 +63: Time: 0.095 0.048 199.9 63: (ns/day) (hour/ns) -63: Performance: 79.843 0.301 +63: Performance: 30.815 0.779 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -57136,9 +57199,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.7 +63: Time: 0.040 0.020 199.7 63: (ns/day) (hour/ns) -63: Performance: 46.159 0.520 +63: Performance: 39.261 0.611 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -57156,13 +57219,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.7 +63: Time: 0.028 0.014 199.2 63: (ns/day) (hour/ns) -63: Performance: 33.532 0.716 +63: Performance: 54.343 0.442 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (67 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (114 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -57249,10 +57312,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 47 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.016 199.5 +63: Time: 0.152 0.076 199.9 63: (ns/day) (hour/ns) -63: Performance: 89.393 0.268 +63: Performance: 19.326 1.242 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -57269,9 +57335,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.5 +63: Time: 0.044 0.022 199.6 63: (ns/day) (hour/ns) -63: Performance: 46.266 0.519 +63: Performance: 35.303 0.680 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -57288,13 +57354,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.6 +63: Time: 0.038 0.019 199.7 63: (ns/day) (hour/ns) -63: Performance: 33.834 0.709 +63: Performance: 41.022 0.585 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (66 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (206 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -57384,9 +57450,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.014 199.6 +63: Time: 0.047 0.024 199.5 63: (ns/day) (hour/ns) -63: Performance: 102.225 0.235 +63: Performance: 61.960 0.387 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -57405,9 +57471,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.6 +63: Time: 0.037 0.019 199.6 63: (ns/day) (hour/ns) -63: Performance: 48.778 0.492 +63: Performance: 41.916 0.573 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -57426,13 +57492,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 199.6 +63: Time: 0.151 0.076 199.8 63: (ns/day) (hour/ns) -63: Performance: 43.148 0.556 +63: Performance: 10.286 2.333 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (61 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (148 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -57520,9 +57586,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.6 +63: Time: 0.022 0.011 199.6 63: (ns/day) (hour/ns) -63: Performance: 92.309 0.260 +63: Performance: 134.693 0.178 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -57539,9 +57605,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 199.6 +63: Time: 0.023 0.011 199.4 63: (ns/day) (hour/ns) -63: Performance: 46.612 0.515 +63: Performance: 67.850 0.354 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -57558,13 +57624,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.7 +63: Time: 0.972 0.486 200.0 63: (ns/day) (hour/ns) -63: Performance: 34.126 0.703 +63: Performance: 1.599 15.006 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (66 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (569 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -57654,9 +57720,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.6 +63: Time: 0.038 0.019 199.5 63: (ns/day) (hour/ns) -63: Performance: 94.650 0.254 +63: Performance: 76.516 0.314 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -57675,9 +57741,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.5 +63: Time: 0.031 0.016 199.6 63: (ns/day) (hour/ns) -63: Performance: 45.030 0.533 +63: Performance: 49.647 0.483 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -57696,13 +57762,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.044 0.022 199.7 +63: Time: 0.028 0.014 199.6 63: (ns/day) (hour/ns) -63: Performance: 35.285 0.680 +63: Performance: 54.479 0.441 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (65 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (73 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -57849,9 +57915,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.2 +63: Time: 0.046 0.023 199.6 63: (ns/day) (hour/ns) -63: Performance: 112.094 0.214 +63: Performance: 63.481 0.378 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -57871,9 +57937,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.1 +63: Time: 0.038 0.019 199.6 63: (ns/day) (hour/ns) -63: Performance: 65.215 0.368 +63: Performance: 40.886 0.587 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -57893,13 +57959,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.040 0.020 199.5 +63: Time: 0.022 0.011 199.4 63: (ns/day) (hour/ns) -63: Performance: 38.748 0.619 +63: Performance: 69.398 0.346 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (66 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (314 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -58046,9 +58112,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.015 199.1 +63: Time: 0.039 0.020 199.5 63: (ns/day) (hour/ns) -63: Performance: 100.977 0.238 +63: Performance: 74.770 0.321 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -58068,9 +58134,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.013 199.1 +63: Time: 0.054 0.027 199.7 63: (ns/day) (hour/ns) -63: Performance: 61.260 0.392 +63: Performance: 29.001 0.828 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -58090,13 +58156,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.1 +63: Time: 0.029 0.014 199.1 63: (ns/day) (hour/ns) -63: Performance: 59.442 0.404 +63: Performance: 53.887 0.445 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (65 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (85 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -58243,9 +58309,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 199.3 +63: Time: 0.079 0.039 199.8 63: (ns/day) (hour/ns) -63: Performance: 103.220 0.233 +63: Performance: 37.360 0.642 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -58265,9 +58331,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.012 199.0 +63: Time: 0.040 0.020 199.4 63: (ns/day) (hour/ns) -63: Performance: 62.362 0.385 +63: Performance: 38.682 0.620 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -58287,13 +58353,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 199.2 +63: Time: 0.045 0.022 199.6 63: (ns/day) (hour/ns) -63: Performance: 54.997 0.436 +63: Performance: 34.829 0.689 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (66 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (278 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -58440,9 +58506,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.3 +63: Time: 0.040 0.020 199.6 63: (ns/day) (hour/ns) -63: Performance: 91.479 0.262 +63: Performance: 72.800 0.330 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -58462,9 +58528,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.2 +63: Time: 0.029 0.014 199.5 63: (ns/day) (hour/ns) -63: Performance: 63.350 0.379 +63: Performance: 53.987 0.445 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -58484,13 +58550,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.2 +63: Time: 0.053 0.027 199.4 63: (ns/day) (hour/ns) -63: Performance: 65.001 0.369 +63: Performance: 29.095 0.825 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (66 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (84 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -58624,9 +58690,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.014 198.8 +63: Time: 0.031 0.016 199.5 63: (ns/day) (hour/ns) -63: Performance: 101.546 0.236 +63: Performance: 93.592 0.256 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58645,9 +58711,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.013 199.0 +63: Time: 0.039 0.020 199.6 63: (ns/day) (hour/ns) -63: Performance: 61.493 0.390 +63: Performance: 39.467 0.608 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58666,13 +58732,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 199.3 +63: Time: 0.037 0.018 199.5 63: (ns/day) (hour/ns) -63: Performance: 52.512 0.457 +63: Performance: 42.097 0.570 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (90 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (175 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -58807,10 +58873,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 32 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.015 198.8 +63: Time: 0.272 0.136 199.9 63: (ns/day) (hour/ns) -63: Performance: 99.793 0.240 +63: Performance: 10.785 2.225 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -58831,9 +58900,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.014 199.2 +63: Time: 0.191 0.096 199.6 63: (ns/day) (hour/ns) -63: Performance: 56.369 0.426 +63: Performance: 8.125 2.954 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -58854,13 +58923,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.015 199.2 +63: Time: 0.068 0.034 199.6 63: (ns/day) (hour/ns) -63: Performance: 53.503 0.449 +63: Performance: 22.946 1.046 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (168 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (752 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -58994,9 +59063,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.4 +63: Time: 0.066 0.033 199.7 63: (ns/day) (hour/ns) -63: Performance: 94.486 0.254 +63: Performance: 44.413 0.540 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -59015,9 +59084,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.4 +63: Time: 0.347 0.173 199.9 63: (ns/day) (hour/ns) -63: Performance: 66.009 0.364 +63: Performance: 4.484 5.352 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -59036,13 +59105,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.012 199.4 +63: Time: 0.040 0.020 199.5 63: (ns/day) (hour/ns) -63: Performance: 62.331 0.385 +63: Performance: 38.955 0.616 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (82 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (328 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -59178,9 +59247,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.3 +63: Time: 0.129 0.064 199.8 63: (ns/day) (hour/ns) -63: Performance: 92.231 0.260 +63: Performance: 22.774 1.054 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -59201,9 +59270,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 199.3 +63: Time: 0.043 0.022 199.6 63: (ns/day) (hour/ns) -63: Performance: 55.830 0.430 +63: Performance: 35.988 0.667 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -59224,14 +59293,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 199.4 +63: Time: 0.088 0.044 199.8 63: (ns/day) (hour/ns) -63: Performance: 55.759 0.430 +63: Performance: 17.754 1.352 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (105 ms) -63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (1860 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (635 ms) +63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (5320 ms total) 63: 63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -59346,9 +59415,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 199.3 +63: Time: 0.056 0.028 199.5 63: (ns/day) (hour/ns) -63: Performance: 80.364 0.299 +63: Performance: 52.278 0.459 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -59366,9 +59435,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.1 +63: Time: 0.067 0.033 199.4 63: (ns/day) (hour/ns) -63: Performance: 45.773 0.524 +63: Performance: 23.216 1.034 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -59385,14 +59454,17 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 55 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.3 +63: Time: 0.176 0.088 199.8 63: (ns/day) (hour/ns) -63: Performance: 47.957 0.500 +63: Performance: 8.829 2.718 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (73 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (304 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -59505,9 +59577,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 199.3 +63: Time: 0.183 0.092 199.8 63: (ns/day) (hour/ns) -63: Performance: 80.669 0.298 +63: Performance: 16.001 1.500 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -59525,9 +59597,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 198.8 +63: Time: 0.044 0.022 199.1 63: (ns/day) (hour/ns) -63: Performance: 48.645 0.493 +63: Performance: 35.024 0.685 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -59545,13 +59617,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 199.2 +63: Time: 0.065 0.033 199.6 63: (ns/day) (hour/ns) -63: Performance: 51.177 0.469 +63: Performance: 23.906 1.004 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (70 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (198 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -59664,9 +59736,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.041 0.021 199.7 +63: Time: 0.069 0.035 199.8 63: (ns/day) (hour/ns) -63: Performance: 71.005 0.338 +63: Performance: 42.445 0.565 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -59684,9 +59756,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.040 0.020 199.6 +63: Time: 0.059 0.030 199.8 63: (ns/day) (hour/ns) -63: Performance: 38.950 0.616 +63: Performance: 26.122 0.919 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -59704,13 +59776,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.040 0.020 199.3 +63: Time: 0.053 0.026 199.2 63: (ns/day) (hour/ns) -63: Performance: 38.993 0.615 +63: Performance: 29.391 0.817 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (81 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (124 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -59823,9 +59895,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.043 0.022 199.5 +63: Time: 0.096 0.048 199.8 63: (ns/day) (hour/ns) -63: Performance: 67.763 0.354 +63: Performance: 30.630 0.784 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -59843,9 +59915,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.043 0.022 199.5 +63: Time: 0.076 0.038 199.8 63: (ns/day) (hour/ns) -63: Performance: 35.860 0.669 +63: Performance: 20.327 1.181 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -59863,13 +59935,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.038 0.019 199.0 +63: Time: 0.055 0.028 199.4 63: (ns/day) (hour/ns) -63: Performance: 41.226 0.582 +63: Performance: 28.238 0.850 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (84 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (152 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -59968,10 +60040,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 19 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 199.2 +63: Time: 0.426 0.213 199.9 63: (ns/day) (hour/ns) -63: Performance: 81.325 0.295 +63: Performance: 6.895 3.481 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -59988,9 +60063,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.1 +63: Time: 0.057 0.029 199.2 63: (ns/day) (hour/ns) -63: Performance: 45.912 0.523 +63: Performance: 27.214 0.882 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -60007,13 +60082,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.4 +63: Time: 0.069 0.034 199.5 63: (ns/day) (hour/ns) -63: Performance: 48.137 0.499 +63: Performance: 22.542 1.065 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (86 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (472 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -60115,9 +60190,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.038 0.019 199.3 +63: Time: 2.167 1.084 200.0 63: (ns/day) (hour/ns) -63: Performance: 76.835 0.312 +63: Performance: 1.355 17.708 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -60136,9 +60211,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 199.0 +63: Time: 0.057 0.029 199.0 63: (ns/day) (hour/ns) -63: Performance: 46.283 0.519 +63: Performance: 26.964 0.890 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -60156,14 +60231,17 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 22 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.2 +63: Time: 0.393 0.197 199.9 63: (ns/day) (hour/ns) -63: Performance: 47.892 0.501 +63: Performance: 3.953 6.072 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (155 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (1616 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -60263,9 +60341,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.4 +63: Time: 0.488 0.244 200.0 63: (ns/day) (hour/ns) -63: Performance: 85.092 0.282 +63: Performance: 6.021 3.986 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -60282,9 +60360,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.017 199.2 +63: Time: 0.048 0.024 199.1 63: (ns/day) (hour/ns) -63: Performance: 44.798 0.536 +63: Performance: 32.103 0.748 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -60301,13 +60379,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.018 199.4 +63: Time: 0.048 0.024 199.5 63: (ns/day) (hour/ns) -63: Performance: 43.998 0.545 +63: Performance: 32.190 0.746 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (82 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (407 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -60408,10 +60486,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 46 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 199.4 +63: Time: 0.191 0.096 199.9 63: (ns/day) (hour/ns) -63: Performance: 87.464 0.274 +63: Performance: 15.344 1.564 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 @@ -60430,9 +60511,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 199.2 +63: Time: 0.040 0.020 199.2 63: (ns/day) (hour/ns) -63: Performance: 43.623 0.550 +63: Performance: 38.709 0.620 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 @@ -60451,14 +60532,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 197.6 +63: Time: 0.061 0.030 199.5 63: (ns/day) (hour/ns) -63: Performance: 47.853 0.502 +63: Performance: 25.609 0.937 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (85 ms) -63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (719 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (370 ms) +63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (3647 ms total) 63: 63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -60530,9 +60611,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.013 199.5 +63: Time: 0.032 0.016 199.4 63: (ns/day) (hour/ns) -63: Performance: 115.296 0.208 +63: Performance: 90.590 0.265 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -60549,9 +60630,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.5 +63: Time: 0.037 0.018 199.7 63: (ns/day) (hour/ns) -63: Performance: 65.729 0.365 +63: Performance: 42.401 0.566 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -60568,13 +60649,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.5 +63: Time: 0.056 0.028 199.7 63: (ns/day) (hour/ns) -63: Performance: 71.310 0.337 +63: Performance: 27.895 0.860 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (43 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (132 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -60646,9 +60727,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.2 +63: Time: 0.037 0.018 199.7 63: (ns/day) (hour/ns) -63: Performance: 112.635 0.213 +63: Performance: 79.900 0.300 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -60667,9 +60748,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.5 +63: Time: 0.057 0.028 199.7 63: (ns/day) (hour/ns) -63: Performance: 58.820 0.408 +63: Performance: 27.357 0.877 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -60688,13 +60769,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.5 +63: Time: 0.031 0.016 199.6 63: (ns/day) (hour/ns) -63: Performance: 67.404 0.356 +63: Performance: 49.473 0.485 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (46 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (74 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -60774,9 +60855,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.013 199.4 +63: Time: 0.049 0.024 199.6 63: (ns/day) (hour/ns) -63: Performance: 115.371 0.208 +63: Performance: 60.262 0.398 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -60793,9 +60874,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.4 +63: Time: 0.040 0.020 199.4 63: (ns/day) (hour/ns) -63: Performance: 63.679 0.377 +63: Performance: 39.155 0.613 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -60812,13 +60893,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.5 +63: Time: 0.080 0.040 199.8 63: (ns/day) (hour/ns) -63: Performance: 69.779 0.344 +63: Performance: 19.397 1.237 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (45 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (97 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -60899,10 +60980,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 18 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.012 199.5 +63: Time: 0.362 0.181 200.0 63: (ns/day) (hour/ns) -63: Performance: 118.811 0.202 +63: Performance: 8.113 2.958 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -60921,9 +61005,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.5 +63: Time: 0.042 0.021 199.5 63: (ns/day) (hour/ns) -63: Performance: 66.421 0.361 +63: Performance: 37.375 0.642 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -60942,13 +61026,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.5 +63: Time: 0.028 0.014 198.2 63: (ns/day) (hour/ns) -63: Performance: 67.551 0.355 +63: Performance: 55.805 0.430 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (44 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (311 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -61017,10 +61101,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 40 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.014 199.6 +63: Time: 0.162 0.081 199.9 63: (ns/day) (hour/ns) -63: Performance: 102.322 0.235 +63: Performance: 18.123 1.324 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -61037,9 +61124,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.041 0.021 199.8 +63: Time: 0.061 0.031 199.8 63: (ns/day) (hour/ns) -63: Performance: 37.752 0.636 +63: Performance: 25.471 0.942 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -61056,13 +61143,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.057 0.029 199.7 +63: Time: 0.037 0.019 199.6 63: (ns/day) (hour/ns) -63: Performance: 27.048 0.887 +63: Performance: 41.987 0.572 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (73 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (148 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -61134,9 +61221,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.7 +63: Time: 0.224 0.112 199.9 63: (ns/day) (hour/ns) -63: Performance: 63.415 0.378 +63: Performance: 13.088 1.834 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -61154,10 +61241,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 31 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.045 0.022 199.7 +63: Time: 0.204 0.102 199.9 63: (ns/day) (hour/ns) -63: Performance: 34.860 0.688 +63: Performance: 7.632 3.145 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -61176,13 +61266,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.057 0.028 199.4 +63: Time: 0.028 0.014 199.4 63: (ns/day) (hour/ns) -63: Performance: 27.312 0.879 +63: Performance: 56.326 0.426 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (84 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (303 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -61252,9 +61342,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.043 0.022 199.7 +63: Time: 0.031 0.016 199.5 63: (ns/day) (hour/ns) -63: Performance: 67.578 0.355 +63: Performance: 93.385 0.257 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -61271,9 +61361,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.024 199.7 +63: Time: 0.037 0.018 199.8 63: (ns/day) (hour/ns) -63: Performance: 32.886 0.730 +63: Performance: 42.316 0.567 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -61290,13 +61380,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.057 0.028 199.5 +63: Time: 0.037 0.019 199.2 63: (ns/day) (hour/ns) -63: Performance: 27.436 0.875 +63: Performance: 41.368 0.580 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (83 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (68 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -61368,9 +61458,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.6 +63: Time: 0.039 0.020 199.6 63: (ns/day) (hour/ns) -63: Performance: 63.510 0.378 +63: Performance: 74.950 0.320 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -61389,9 +61479,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.045 0.023 199.6 +63: Time: 0.028 0.014 199.7 63: (ns/day) (hour/ns) -63: Performance: 34.422 0.697 +63: Performance: 55.070 0.436 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -61410,14 +61500,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.348 0.174 199.9 +63: Time: 0.039 0.020 199.7 63: (ns/day) (hour/ns) -63: Performance: 4.467 5.373 +63: Performance: 39.877 0.602 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (230 ms) -63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (651 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (71 ms) +63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1208 ms total) 63: 63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -61500,9 +61590,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.5 +63: Time: 0.031 0.016 199.6 63: (ns/day) (hour/ns) -63: Performance: 111.548 0.215 +63: Performance: 93.169 0.258 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -61520,9 +61610,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 199.3 +63: Time: 0.110 0.055 199.8 63: (ns/day) (hour/ns) -63: Performance: 52.216 0.460 +63: Performance: 14.153 1.696 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -61540,13 +61630,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.0 +63: Time: 0.030 0.015 199.6 63: (ns/day) (hour/ns) -63: Performance: 65.206 0.368 +63: Performance: 51.353 0.467 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (48 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (113 ms) 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -61627,9 +61717,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.6 +63: Time: 0.041 0.021 199.7 63: (ns/day) (hour/ns) -63: Performance: 91.887 0.261 +63: Performance: 71.065 0.338 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -61647,9 +61737,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.4 +63: Time: 0.028 0.014 199.8 63: (ns/day) (hour/ns) -63: Performance: 48.235 0.498 +63: Performance: 55.207 0.435 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -61667,14 +61757,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.048 0.024 199.4 +63: Time: 0.040 0.020 199.6 63: (ns/day) (hour/ns) -63: Performance: 32.489 0.739 +63: Performance: 38.736 0.620 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (67 ms) -63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (116 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (87 ms) +63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (200 ms total) 63: 63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -61746,9 +61836,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.3 +63: Time: 0.032 0.016 199.5 63: (ns/day) (hour/ns) -63: Performance: 91.931 0.261 +63: Performance: 91.815 0.261 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -61765,9 +61855,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.5 +63: Time: 0.031 0.016 199.5 63: (ns/day) (hour/ns) -63: Performance: 65.136 0.368 +63: Performance: 49.772 0.482 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -61783,14 +61873,17 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 11 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.4 +63: Time: 1.336 0.668 200.0 63: (ns/day) (hour/ns) -63: Performance: 70.731 0.339 +63: Performance: 1.164 20.620 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (47 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (757 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -61860,9 +61953,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.013 199.5 +63: Time: 0.030 0.015 199.4 63: (ns/day) (hour/ns) -63: Performance: 115.057 0.209 +63: Performance: 98.366 0.244 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -61879,9 +61972,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.6 +63: Time: 0.030 0.015 199.4 63: (ns/day) (hour/ns) -63: Performance: 45.297 0.530 +63: Performance: 52.311 0.459 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -61898,13 +61991,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.045 0.023 199.7 +63: Time: 0.037 0.019 199.6 63: (ns/day) (hour/ns) -63: Performance: 34.479 0.696 +63: Performance: 41.838 0.574 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (61 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (60 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -61984,9 +62077,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.018 199.5 +63: Time: 0.031 0.015 199.5 63: (ns/day) (hour/ns) -63: Performance: 83.335 0.288 +63: Performance: 95.001 0.253 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -62003,9 +62096,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.2 +63: Time: 0.058 0.029 199.6 63: (ns/day) (hour/ns) -63: Performance: 45.754 0.525 +63: Performance: 26.885 0.893 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -62021,14 +62114,17 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 11 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.018 199.5 +63: Time: 0.656 0.328 200.0 63: (ns/day) (hour/ns) -63: Performance: 42.062 0.571 +63: Performance: 2.370 10.127 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (62 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (410 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -62108,9 +62204,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.017 199.5 +63: Time: 0.027 0.014 199.4 63: (ns/day) (hour/ns) -63: Performance: 84.882 0.283 +63: Performance: 106.638 0.225 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -62126,10 +62222,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 27 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.017 199.5 +63: Time: 0.088 0.044 199.7 63: (ns/day) (hour/ns) -63: Performance: 44.643 0.538 +63: Performance: 17.590 1.364 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -62146,13 +62245,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.043 0.021 199.6 +63: Time: 0.032 0.016 199.3 63: (ns/day) (hour/ns) -63: Performance: 36.304 0.661 +63: Performance: 49.177 0.488 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (65 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (99 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -62222,9 +62321,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.045 0.023 199.8 +63: Time: 0.034 0.017 199.6 63: (ns/day) (hour/ns) -63: Performance: 65.223 0.368 +63: Performance: 85.507 0.281 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -62241,9 +62340,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.048 0.024 199.7 +63: Time: 0.058 0.029 199.8 63: (ns/day) (hour/ns) -63: Performance: 32.416 0.740 +63: Performance: 26.868 0.893 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -62260,13 +62359,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.048 0.024 199.6 +63: Time: 0.039 0.020 199.3 63: (ns/day) (hour/ns) -63: Performance: 32.571 0.737 +63: Performance: 39.628 0.606 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (80 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (92 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -62336,9 +62435,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.8 +63: Time: 0.041 0.021 199.9 63: (ns/day) (hour/ns) -63: Performance: 63.300 0.379 +63: Performance: 70.888 0.339 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -62355,9 +62454,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.023 199.6 +63: Time: 0.036 0.018 199.8 63: (ns/day) (hour/ns) -63: Performance: 33.225 0.722 +63: Performance: 43.145 0.556 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -62373,14 +62472,17 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 30 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.050 0.025 199.4 +63: Time: 0.082 0.041 199.8 63: (ns/day) (hour/ns) -63: Performance: 31.265 0.768 +63: Performance: 19.060 1.259 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (80 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (136 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -62452,9 +62554,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.6 +63: Time: 0.041 0.021 199.6 63: (ns/day) (hour/ns) -63: Performance: 64.265 0.373 +63: Performance: 71.223 0.337 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -62471,9 +62573,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.6 +63: Time: 0.028 0.014 199.6 63: (ns/day) (hour/ns) -63: Performance: 33.566 0.715 +63: Performance: 56.267 0.427 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -62490,14 +62592,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.051 0.026 199.3 +63: Time: 0.037 0.019 199.4 63: (ns/day) (hour/ns) -63: Performance: 30.310 0.792 +63: Performance: 41.965 0.572 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (79 ms) -63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (476 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (68 ms) +63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (1632 ms total) 63: 63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 63: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -62569,9 +62671,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.5 +63: Time: 0.043 0.022 199.6 63: (ns/day) (hour/ns) -63: Performance: 94.174 0.255 +63: Performance: 67.490 0.356 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -62588,9 +62690,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.015 199.6 +63: Time: 0.035 0.017 199.7 63: (ns/day) (hour/ns) -63: Performance: 53.183 0.451 +63: Performance: 44.799 0.536 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -62606,15 +62708,18 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 17 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.041 0.021 199.5 +63: Time: 0.047 0.024 199.7 63: (ns/day) (hour/ns) -63: Performance: 37.746 0.636 +63: Performance: 32.746 0.733 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (60 ms) -63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (60 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (76 ms) +63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (76 ms total) 63: 63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -62714,10 +62819,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 19 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.019 199.5 +63: Time: 0.386 0.193 199.9 63: (ns/day) (hour/ns) -63: Performance: 78.900 0.304 +63: Performance: 7.603 3.157 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -62734,10 +62842,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 27 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.019 199.5 +63: Time: 0.385 0.193 199.9 63: (ns/day) (hour/ns) -63: Performance: 39.920 0.601 +63: Performance: 4.033 5.951 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -62755,13 +62866,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.068 0.034 199.7 +63: Time: 0.050 0.025 199.5 63: (ns/day) (hour/ns) -63: Performance: 22.790 1.053 +63: Performance: 31.192 0.769 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (82 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (523 ms) 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -62860,9 +62971,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.057 0.028 199.7 +63: Time: 0.064 0.032 199.7 63: (ns/day) (hour/ns) -63: Performance: 51.538 0.466 +63: Performance: 46.093 0.521 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -62880,9 +62991,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.057 0.029 199.7 +63: Time: 0.053 0.026 199.8 63: (ns/day) (hour/ns) -63: Performance: 27.212 0.882 +63: Performance: 29.555 0.812 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -62900,18 +63011,18 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.069 0.035 199.6 +63: Time: 0.040 0.020 199.7 63: (ns/day) (hour/ns) -63: Performance: 22.392 1.072 +63: Performance: 39.101 0.614 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (102 ms) -63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (184 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (104 ms) +63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (628 ms total) 63: 63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -63: Setting the AWH bias MC random seed to -1090783425 +63: Setting the AWH bias MC random seed to 2145114111 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -62942,7 +63053,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to 666816511 +63: Setting the AWH bias MC random seed to -574628161 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -63023,9 +63134,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.042 0.021 199.3 +63: Time: 0.095 0.048 199.3 63: (ns/day) (hour/ns) -63: Performance: 69.973 0.343 +63: Performance: 30.716 0.781 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -63042,9 +63153,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.041 0.020 199.3 +63: Time: 0.084 0.042 199.3 63: (ns/day) (hour/ns) -63: Performance: 38.101 0.630 +63: Performance: 18.396 1.305 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -63061,15 +63172,15 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.058 0.029 199.5 +63: Time: 0.055 0.028 199.5 63: (ns/day) (hour/ns) -63: Performance: 26.672 0.900 +63: Performance: 28.198 0.851 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (96 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (230 ms) 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -63: Setting the AWH bias MC random seed to 1465777087 +63: Setting the AWH bias MC random seed to -15747129 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -63100,7 +63211,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to -86016905 +63: Setting the AWH bias MC random seed to 1742696447 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -63181,9 +63292,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.049 0.024 199.0 +63: Time: 0.053 0.027 199.4 63: (ns/day) (hour/ns) -63: Performance: 60.120 0.399 +63: Performance: 55.189 0.435 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -63200,9 +63311,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.063 0.031 199.5 +63: Time: 0.091 0.046 199.6 63: (ns/day) (hour/ns) -63: Performance: 24.815 0.967 +63: Performance: 16.966 1.415 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -63219,14 +63330,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.079 0.039 199.6 +63: Time: 0.061 0.030 199.6 63: (ns/day) (hour/ns) -63: Performance: 19.688 1.219 +63: Performance: 25.558 0.939 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (119 ms) -63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (215 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (182 ms) +63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (413 ms total) 63: 63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 63: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -63320,9 +63431,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.019 199.7 +63: Time: 0.131 0.065 199.9 63: (ns/day) (hour/ns) -63: Performance: 76.021 0.316 +63: Performance: 22.486 1.067 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -63339,9 +63450,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.018 199.7 +63: Time: 0.040 0.020 199.7 63: (ns/day) (hour/ns) -63: Performance: 42.308 0.567 +63: Performance: 38.635 0.621 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread @@ -63358,14 +63469,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.024 199.5 +63: Time: 0.307 0.154 199.9 63: (ns/day) (hour/ns) -63: Performance: 33.028 0.727 +63: Performance: 5.065 4.739 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (86 ms) -63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (86 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (305 ms) +63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (305 ms total) 63: 63: [----------] 3 tests from Checking/InitialConstraintsTest 63: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -63397,7 +63508,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to 2130181107 +63: Setting the LD random seed to -1077936671 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -63422,11 +63533,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.4 +63: Time: 0.120 0.060 199.6 63: (ns/day) (hour/ns) -63: Performance: 21.067 1.139 +63: Performance: 2.883 8.325 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (11 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (136 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/1 63: Number of degrees of freedom in T-Coupling group rest is 11.00 63: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -63456,7 +63567,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to 1815564063 +63: Setting the LD random seed to -3 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -63481,11 +63592,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.5 +63: Time: 0.020 0.010 198.9 63: (ns/day) (hour/ns) -63: Performance: 21.992 1.091 +63: Performance: 17.067 1.406 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (10 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (21 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -63521,7 +63632,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to 1040150519 +63: Setting the LD random seed to 1149216765 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -63546,17 +63657,17 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 199.4 +63: Time: 0.021 0.010 199.4 63: (ns/day) (hour/ns) -63: Performance: 22.760 1.054 +63: Performance: 16.778 1.430 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (10 ms) -63: [----------] 3 tests from Checking/InitialConstraintsTest (33 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (15 ms) +63: [----------] 3 tests from Checking/InitialConstraintsTest (174 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 76 tests from 13 test suites ran. (4875 ms total) +63: [==========] 76 tests from 13 test suites ran. (15344 ms total) 63: [ PASSED ] 76 tests. -63/87 Test #63: MdrunIOTests .............................. Passed 4.89 sec +63/87 Test #63: MdrunIOTests .............................. Passed 15.38 sec test 64 Start 64: MdrunTestsOneRank @@ -63608,7 +63719,7 @@ 64: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 64: starting mdrun 'Channel_coco in octane membrane' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to -1082134530 +64: Setting the LD random seed to -17122385 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -63650,13 +63761,13 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 34 % of the run time was spent in pair search, +64: NOTE: 13 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.174 0.087 199.9 +64: Time: 1.282 0.641 200.0 64: (ns/day) (hour/ns) -64: Performance: 14.862 1.615 +64: Performance: 2.021 11.873 64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -63682,15 +63793,15 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 23 % of the run time was spent in pair search, +64: NOTE: 19 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.118 0.059 199.8 +64: Time: 0.552 0.276 199.9 64: (ns/day) (hour/ns) -64: Performance: 21.904 1.096 -64: [ OK ] CompelTest.SwapCanRun (351 ms) -64: [----------] 1 test from CompelTest (352 ms total) +64: Performance: 4.694 5.112 +64: [ OK ] CompelTest.SwapCanRun (1560 ms) +64: [----------] 1 test from CompelTest (1560 ms total) 64: 64: [----------] 6 tests from BondedInteractionsTest 64: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -63733,21 +63844,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 19 % of the run time was spent in pair search, +64: NOTE: 14 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 185.9 +64: Time: 0.000 0.000 188.4 64: (ns/day) (hour/ns) -64: Performance: 639.132 0.038 -64: Setting the LD random seed to -625549319 +64: Performance: 387.996 0.062 +64: Setting the LD random seed to 2013211647 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalBondWorks (3 ms) +64: [ OK ] BondedInteractionsTest.NormalBondWorks (8 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -63788,21 +63899,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 14 % of the run time was spent in pair search, +64: NOTE: 17 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 183.2 +64: Time: 0.000 0.000 185.8 64: (ns/day) (hour/ns) -64: Performance: 953.652 0.025 -64: Setting the LD random seed to -136331797 +64: Performance: 526.727 0.046 +64: Setting the LD random seed to -1077445655 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedBondWorks (2 ms) +64: [ OK ] BondedInteractionsTest.TabulatedBondWorks (16 ms) 64: [ RUN ] BondedInteractionsTest.NormalAngleWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -63843,21 +63954,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 14 % of the run time was spent in pair search, +64: NOTE: 12 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 183.1 +64: Time: 0.000 0.000 187.5 64: (ns/day) (hour/ns) -64: Performance: 926.823 0.026 -64: Setting the LD random seed to -974258192 +64: Performance: 370.540 0.065 +64: Setting the LD random seed to 1870651387 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalAngleWorks (2 ms) +64: [ OK ] BondedInteractionsTest.NormalAngleWorks (19 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -63898,21 +64009,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 13 % of the run time was spent in pair search, +64: NOTE: 39 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 182.4 +64: Time: 0.184 0.092 199.9 64: (ns/day) (hour/ns) -64: Performance: 995.571 0.024 -64: Setting the LD random seed to -165843350 +64: Performance: 0.940 25.543 +64: Setting the LD random seed to -1211633860 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (2 ms) +64: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (136 ms) 64: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -63953,21 +64064,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 13 % of the run time was spent in pair search, +64: NOTE: 39 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 183.0 +64: Time: 0.184 0.092 199.9 64: (ns/day) (hour/ns) -64: Performance: 769.401 0.031 -64: Setting the LD random seed to -234888481 +64: Performance: 0.937 25.601 +64: Setting the LD random seed to -337645573 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalDihedralWorks (2 ms) +64: [ OK ] BondedInteractionsTest.NormalDihedralWorks (132 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -64008,22 +64119,22 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 13 % of the run time was spent in pair search, +64: NOTE: 20 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 183.0 +64: Time: 0.000 0.000 189.1 64: (ns/day) (hour/ns) -64: Performance: 961.241 0.025 -64: Setting the LD random seed to 939480937 +64: Performance: 468.201 0.051 +64: Setting the LD random seed to 1466949539 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (2 ms) -64: [----------] 6 tests from BondedInteractionsTest (16 ms total) +64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (15 ms) +64: [----------] 6 tests from BondedInteractionsTest (332 ms total) 64: 64: [----------] 2 tests from BoxDeformationTest 64: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -64059,26 +64170,26 @@ 64: starting mdrun 'Argon' 64: 0 steps, 0.0 ps. 64: -64: NOTE: 27 % of the run time was spent in pair search, +64: NOTE: 24 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 168.7 +64: Time: 0.000 0.000 163.6 64: (ns/day) (hour/ns) -64: Performance: 1232.612 0.019 +64: Performance: 1209.976 0.020 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1006466815 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -409602 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: -64: Setting gen_seed to -809566529 +64: Setting gen_seed to -604341889 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (3 ms) +64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (9 ms) 64: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -64107,7 +64218,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 20 steps, 0.0 ps. -64: Setting the LD random seed to -36241473 +64: Setting the LD random seed to -34078981 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -64126,12 +64237,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.050 0.025 199.7 +64: Time: 0.150 0.075 199.8 64: (ns/day) (hour/ns) -64: Performance: 145.106 0.165 +64: Performance: 48.380 0.496 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (129 ms) -64: [----------] 2 tests from BoxDeformationTest (132 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (507 ms) +64: [----------] 2 tests from BoxDeformationTest (517 ms total) 64: 64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -64170,7 +64281,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 1966849943 +64: Setting the LD random seed to -705953925 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -64191,9 +64302,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.077 0.039 199.8 +64: Time: 1.701 0.851 200.0 64: (ns/day) (hour/ns) -64: Performance: 11.168 2.149 +64: Performance: 0.508 47.254 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -64229,7 +64340,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 1870398167 +64: Setting the LD random seed to -423886923 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -64250,9 +64361,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.029 0.015 199.4 +64: Time: 0.042 0.021 199.5 64: (ns/day) (hour/ns) -64: Performance: 29.762 0.806 +64: Performance: 20.423 1.175 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -64260,7 +64371,7 @@ 64: 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (417 ms) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (1811 ms) 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -64297,7 +64408,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -1280315526 +64: Setting the LD random seed to -323224621 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -64318,9 +64429,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.028 0.014 199.4 +64: Time: 0.034 0.017 199.5 64: (ns/day) (hour/ns) -64: Performance: 30.957 0.775 +64: Performance: 25.545 0.940 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -64358,7 +64469,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -136333922 +64: Setting the LD random seed to -1644382796 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -64379,17 +64490,17 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.028 0.014 199.4 +64: Time: 0.030 0.015 199.4 64: (ns/day) (hour/ns) -64: Performance: 30.658 0.783 +64: Performance: 28.415 0.845 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (45 ms) -64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (462 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (86 ms) +64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (1898 ms total) 64: 64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -64421,7 +64532,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -1345618717 +64: Setting the LD random seed to -352620675 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -64436,9 +64547,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.039 0.020 199.4 +64: Time: 0.040 0.020 199.5 64: (ns/day) (hour/ns) -64: Performance: 21.888 1.097 +64: Performance: 21.727 1.105 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -64469,7 +64580,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 2011070323 +64: Setting the LD random seed to -1375944834 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -64484,17 +64595,17 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.048 0.024 199.5 +64: Time: 0.044 0.022 199.5 64: (ns/day) (hour/ns) -64: Performance: 18.086 1.327 +64: Performance: 19.719 1.217 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (53 ms) -64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (53 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (69 ms) +64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (69 ms total) 64: 64: [----------] 12 tests from FreezeWorks/FreezeGroupTest 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -64572,12 +64683,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.025 0.013 199.4 +64: Time: 0.487 0.244 200.0 64: (ns/day) (hour/ns) -64: Performance: 62.070 0.387 +64: Performance: 3.191 7.522 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (19 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (260 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -64652,12 +64763,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.024 0.012 199.3 +64: Time: 0.194 0.097 199.9 64: (ns/day) (hour/ns) -64: Performance: 64.158 0.374 +64: Performance: 8.032 2.988 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (18 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (108 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -64732,13 +64843,16 @@ 64: 64: Writing final coordinates. 64: +64: NOTE: 23 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.023 0.012 199.3 +64: Time: 0.038 0.019 199.4 64: (ns/day) (hour/ns) -64: Performance: 66.276 0.362 +64: Performance: 40.804 0.588 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (18 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (30 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -64814,12 +64928,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.028 0.014 199.2 +64: Time: 0.036 0.018 199.5 64: (ns/day) (hour/ns) -64: Performance: 55.016 0.436 +64: Performance: 42.746 0.561 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (20 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (39 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -64893,13 +65007,16 @@ 64: 64: Writing final coordinates. 64: +64: NOTE: 48 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.025 0.012 199.3 +64: Time: 0.084 0.042 199.6 64: (ns/day) (hour/ns) -64: Performance: 62.922 0.381 +64: Performance: 18.528 1.295 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (19 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (179 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 64: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 64: Parrinello-Rahman is not implemented in md-vv. @@ -64974,12 +65091,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.025 0.012 199.5 +64: Time: 0.033 0.017 199.5 64: (ns/day) (hour/ns) -64: Performance: 62.680 0.383 +64: Performance: 46.764 0.513 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (21 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (39 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -65050,12 +65167,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.025 0.013 199.5 +64: Time: 0.040 0.020 199.5 64: (ns/day) (hour/ns) -64: Performance: 61.088 0.393 +64: Performance: 39.221 0.612 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (22 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (54 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -65126,12 +65243,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.027 0.014 199.6 +64: Time: 0.048 0.024 199.2 64: (ns/day) (hour/ns) -64: Performance: 57.454 0.418 +64: Performance: 32.517 0.738 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (22 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (52 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -65202,12 +65319,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.025 0.012 199.5 +64: Time: 0.040 0.020 199.3 64: (ns/day) (hour/ns) -64: Performance: 62.799 0.382 +64: Performance: 38.897 0.617 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (36 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (111 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -65278,12 +65395,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.024 0.012 199.4 +64: Time: 0.035 0.018 199.5 64: (ns/day) (hour/ns) -64: Performance: 63.636 0.377 +64: Performance: 43.781 0.548 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (37 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (45 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -65353,14 +65470,17 @@ 64: 64: Writing final coordinates. 64: +64: NOTE: 25 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.025 0.013 199.4 +64: Time: 0.261 0.130 199.9 64: (ns/day) (hour/ns) -64: Performance: 61.514 0.390 +64: Performance: 5.965 4.024 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (37 ms) -64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (274 ms total) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (257 ms) +64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1179 ms total) 64: 64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -65407,7 +65527,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to 2063579895 +64: Setting gen_seed to 2147311533 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -65416,11 +65536,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.025 0.013 199.2 +64: Time: 0.033 0.016 199.2 64: (ns/day) (hour/ns) -64: Performance: 121.659 0.197 +64: Performance: 95.075 0.252 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (16 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (56 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -65464,7 +65584,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -1140957205 +64: Setting gen_seed to 1235172831 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -65473,11 +65593,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.023 0.012 199.5 +64: Time: 0.039 0.020 199.5 64: (ns/day) (hour/ns) -64: Performance: 132.602 0.181 +64: Performance: 79.673 0.301 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (15 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (27 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -65522,7 +65642,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to 2004024125 +64: Setting gen_seed to -1610616850 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -65530,12 +65650,15 @@ 64: 64: Writing final coordinates. 64: +64: NOTE: 14 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.023 0.012 199.5 +64: Time: 0.113 0.056 199.7 64: (ns/day) (hour/ns) -64: Performance: 132.199 0.182 +64: Performance: 27.535 0.872 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (14 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (60 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -65579,7 +65702,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to 1878916983 +64: Setting gen_seed to 469624831 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -65588,19 +65711,19 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.024 0.012 199.5 +64: Time: 0.039 0.019 199.6 64: (ns/day) (hour/ns) -64: Performance: 131.967 0.182 +64: Performance: 80.177 0.299 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (14 ms) -64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (60 ms total) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (27 ms) +64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (172 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 28 tests from 7 test suites ran. (1504 ms total) +64: [==========] 28 tests from 7 test suites ran. (5973 ms total) 64: [ PASSED ] 27 tests. 64: [ SKIPPED ] 1 test, listed below: 64: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -64/87 Test #64: MdrunTestsOneRank ......................... Passed 1.52 sec +64/87 Test #64: MdrunTestsOneRank ......................... Passed 6.02 sec test 65 Start 65: MdrunTestsTwoRanks @@ -65652,7 +65775,7 @@ 65: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 65: starting mdrun 'Channel_coco in octane membrane' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -46138897 +65: Setting the LD random seed to -229244955 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -65697,19 +65820,19 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 1.0%. -65: The balanceable part of the MD step is 17%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.2%. +65: Average load imbalance: 7.9%. +65: The balanceable part of the MD step is 16%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 1.3%. 65: 65: -65: NOTE: 7 % of the run time was spent in domain decomposition, -65: 25 % of the run time was spent in pair search, +65: NOTE: 51 % of the run time was spent in domain decomposition, +65: 4 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.280 0.070 399.7 +65: Time: 4.312 1.078 400.0 65: (ns/day) (hour/ns) -65: Performance: 18.480 1.299 +65: Performance: 1.202 19.965 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -65735,15 +65858,12 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 17 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.234 0.059 399.5 +65: Time: 2.671 0.668 399.9 65: (ns/day) (hour/ns) -65: Performance: 22.153 1.083 -65: [ OK ] CompelTest.SwapCanRun (311 ms) -65: [----------] 1 test from CompelTest (311 ms total) +65: Performance: 1.940 12.369 +65: [ OK ] CompelTest.SwapCanRun (3440 ms) +65: [----------] 1 test from CompelTest (3440 ms total) 65: 65: [----------] 6 tests from BondedInteractionsTest 65: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -65786,22 +65906,25 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 18 % of the run time was spent in domain decomposition, -65: 15 % of the run time was spent in pair search, +65: NOTE: 34 % of the run time was spent in domain decomposition, +65: 13 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 6 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 382.1 +65: Time: 0.705 0.176 399.9 65: (ns/day) (hour/ns) -65: Performance: 420.404 0.057 -65: Setting the LD random seed to 1070071611 +65: Performance: 0.490 48.934 +65: Setting the LD random seed to -4392985 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalBondWorks (3 ms) +65: [ OK ] BondedInteractionsTest.NormalBondWorks (276 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -65842,22 +65965,25 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 17 % of the run time was spent in domain decomposition, -65: 13 % of the run time was spent in pair search, +65: NOTE: 35 % of the run time was spent in domain decomposition, +65: 14 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 7 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 382.4 +65: Time: 0.816 0.204 399.9 65: (ns/day) (hour/ns) -65: Performance: 419.916 0.057 -65: Setting the LD random seed to -117703051 +65: Performance: 0.424 56.662 +65: Setting the LD random seed to -71374854 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (3 ms) +65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (275 ms) 65: [ RUN ] BondedInteractionsTest.NormalAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -65898,22 +66024,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 15 % of the run time was spent in domain decomposition, -65: 11 % of the run time was spent in pair search, +65: NOTE: 29 % of the run time was spent in domain decomposition, +65: 18 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 380.8 +65: Time: 0.576 0.144 399.9 65: (ns/day) (hour/ns) -65: Performance: 434.518 0.055 -65: Setting the LD random seed to -536891522 +65: Performance: 0.599 40.038 +65: Setting the LD random seed to 2121005983 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalAngleWorks (3 ms) +65: [ OK ] BondedInteractionsTest.NormalAngleWorks (459 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -65954,22 +66080,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 16 % of the run time was spent in domain decomposition, -65: 11 % of the run time was spent in pair search, +65: NOTE: 27 % of the run time was spent in domain decomposition, +65: 12 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 382.0 +65: Time: 0.648 0.162 399.9 65: (ns/day) (hour/ns) -65: Performance: 440.325 0.055 -65: Setting the LD random seed to -1116475457 +65: Performance: 0.533 45.034 +65: Setting the LD random seed to -270595 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (3 ms) +65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (255 ms) 65: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -66010,22 +66136,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 16 % of the run time was spent in domain decomposition, -65: 11 % of the run time was spent in pair search, +65: NOTE: 44 % of the run time was spent in domain decomposition, +65: 30 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 380.5 +65: Time: 0.609 0.152 399.9 65: (ns/day) (hour/ns) -65: Performance: 441.667 0.054 -65: Setting the LD random seed to -11833411 +65: Performance: 0.567 42.320 +65: Setting the LD random seed to -402719577 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms) +65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (443 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -66066,23 +66192,26 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 25 % of the run time was spent in domain decomposition, -65: 9 % of the run time was spent in pair search, +65: NOTE: 57 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 17 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 382.8 +65: Time: 0.320 0.080 399.8 65: (ns/day) (hour/ns) -65: Performance: 327.360 0.073 -65: Setting the LD random seed to -1745982547 +65: Performance: 1.079 22.251 +65: Setting the LD random seed to -134406742 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (3 ms) -65: [----------] 6 tests from BondedInteractionsTest (20 ms total) +65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (256 ms) +65: [----------] 6 tests from BondedInteractionsTest (1968 ms total) 65: 65: [----------] 2 tests from BoxDeformationTest 65: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -66118,27 +66247,27 @@ 65: starting mdrun 'Argon' 65: 0 steps, 0.0 ps. 65: -65: NOTE: 22 % of the run time was spent in domain decomposition, -65: 21 % of the run time was spent in pair search, +65: NOTE: 94 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 324.2 +65: Time: 0.263 0.066 399.5 65: (ns/day) (hour/ns) -65: Performance: 943.718 0.025 +65: Performance: 2.621 9.156 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1084752007 +65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1648666881 65: 65: Generated 1 of the 1 non-bonded parameter combinations 65: 65: Excluding 1 bonded neighbours molecule type 'Argon' 65: -65: Setting gen_seed to -303308801 +65: Setting gen_seed to -173281292 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (3 ms) +65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (208 ms) 65: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -66167,7 +66296,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 20 steps, 0.0 ps. -65: Setting the LD random seed to -95232135 +65: Setting the LD random seed to -537264465 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -66188,18 +66317,18 @@ 65: 65: Dynamic load balancing report: 65: DLB got disabled because it was unsuitable to use. -65: Average load imbalance: 8.9%. -65: The balanceable part of the MD step is 41%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 3.6%. +65: Average load imbalance: 16.4%. +65: The balanceable part of the MD step is 14%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 2.3%. 65: 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.089 0.022 399.1 +65: Time: 12.424 3.106 400.0 65: (ns/day) (hour/ns) -65: Performance: 162.563 0.148 +65: Performance: 1.168 20.543 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (128 ms) -65: [----------] 2 tests from BoxDeformationTest (131 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (4220 ms) +65: [----------] 2 tests from BoxDeformationTest (4428 ms total) 65: 65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -66238,7 +66367,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -1207961617 +65: Setting the LD random seed to 2006514911 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -66258,13 +66387,10 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 45 % of the run time was spent communicating energies, -65: you might want to increase some nst* mdp options -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.059 0.015 397.8 +65: Time: 4.848 1.212 400.0 65: (ns/day) (hour/ns) -65: Performance: 29.132 0.824 +65: Performance: 0.356 67.341 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -66300,7 +66426,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -1073807665 +65: Setting the LD random seed to -278665059 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -66320,13 +66446,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 45 % of the run time was spent communicating energies, +65: NOTE: 51 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.052 0.013 398.2 +65: Time: 1.350 0.354 381.9 65: (ns/day) (hour/ns) -65: Performance: 32.800 0.732 +65: Performance: 1.222 19.640 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -66334,7 +66460,7 @@ 65: 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (402 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (3058 ms) 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -66371,7 +66497,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -612933 +65: Setting the LD random seed to -73156865 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -66391,13 +66517,17 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 44 % of the run time was spent communicating energies, +65: NOTE: 61 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 18 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.053 0.013 398.2 +65: Time: 0.456 0.114 399.5 65: (ns/day) (hour/ns) -65: Performance: 32.745 0.733 +65: Performance: 3.784 6.343 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -66435,7 +66565,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -109827089 +65: Setting the LD random seed to 2046167039 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -66455,21 +66585,25 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 46 % of the run time was spent communicating energies, +65: NOTE: 43 % of the run time was spent in domain decomposition, +65: 13 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 11 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.055 0.014 398.5 +65: Time: 0.752 0.192 391.6 65: (ns/day) (hour/ns) -65: Performance: 31.248 0.768 +65: Performance: 2.250 10.667 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (48 ms) -65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (451 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (734 ms) +65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (3793 ms total) 65: 65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -66501,7 +66635,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -835764449 +65: Setting the LD random seed to 1507622847 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -66515,13 +66649,17 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 49 % of the run time was spent communicating energies, +65: NOTE: 62 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 24 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.078 0.019 398.9 +65: Time: 0.440 0.124 354.9 65: (ns/day) (hour/ns) -65: Performance: 22.207 1.081 +65: Performance: 3.485 6.886 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -66552,7 +66690,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -1077983237 +65: Setting the LD random seed to -25170977 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -66566,21 +66704,21 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 49 % of the run time was spent communicating energies, +65: NOTE: 66 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.069 0.017 398.8 +65: Time: 0.135 0.050 271.4 65: (ns/day) (hour/ns) -65: Performance: 24.990 0.960 +65: Performance: 8.690 2.762 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (46 ms) -65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (46 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (447 ms) +65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (447 ms total) 65: 65: [----------] 12 tests from FreezeWorks/FreezeGroupTest 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -66660,21 +66798,28 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 8.8%. -65: The balanceable part of the MD step is 48%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 4.2%. +65: Average load imbalance: 21.5%. +65: The balanceable part of the MD step is 55%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 11.9%. 65: +65: NOTE: 11.9 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 47 % of the run time was spent communicating energies, -65: you might want to increase some nst* mdp options +65: NOTE: 15 % of the run time was spent in domain decomposition, +65: 5 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.046 0.011 399.0 +65: Time: 4.943 1.236 400.0 65: (ns/day) (hour/ns) -65: Performance: 67.742 0.354 +65: Performance: 0.629 38.146 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (18 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (1560 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -66751,27 +66896,31 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 10.9%. -65: The balanceable part of the MD step is 51%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 5.6%. +65: Average load imbalance: 41.3%. +65: The balanceable part of the MD step is 40%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 16.3%. 65: -65: NOTE: 5.6 % of the available CPU time was lost due to load imbalance +65: NOTE: 16.3 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 47 % of the run time was spent communicating energies, +65: NOTE: 20 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 14 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.047 0.012 397.7 +65: Time: 0.992 0.258 384.9 65: (ns/day) (hour/ns) -65: Performance: 65.221 0.368 +65: Performance: 3.016 7.957 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (18 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (383 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -66849,21 +66998,31 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 4.4%. -65: The balanceable part of the MD step is 49%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 2.1%. +65: Average load imbalance: 46.4%. +65: The balanceable part of the MD step is 44%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 20.4%. +65: +65: NOTE: 20.4 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: +65: NOTE: 12 % of the run time was spent in domain decomposition, +65: 3 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 48 % of the run time was spent communicating energies, +65: NOTE: 11 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.046 0.012 398.0 +65: Time: 3.440 0.890 386.6 65: (ns/day) (hour/ns) -65: Performance: 66.943 0.359 +65: Performance: 0.874 27.463 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (20 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (1432 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -66941,21 +67100,31 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 4.9%. -65: The balanceable part of the MD step is 54%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 2.7%. +65: Average load imbalance: 21.2%. +65: The balanceable part of the MD step is 28%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 5.9%. +65: +65: NOTE: 5.9 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: +65: NOTE: 23 % of the run time was spent in domain decomposition, +65: 2 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 48 % of the run time was spent communicating energies, +65: NOTE: 22 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.046 0.012 398.3 +65: Time: 1.288 0.322 399.9 65: (ns/day) (hour/ns) -65: Performance: 67.299 0.357 +65: Performance: 2.414 9.941 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (18 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (593 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -67032,21 +67201,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 1.1%. -65: The balanceable part of the MD step is 58%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.6%. +65: Average load imbalance: 13.6%. +65: The balanceable part of the MD step is 53%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 7.2%. 65: +65: NOTE: 7.2 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 47 % of the run time was spent communicating energies, +65: NOTE: 13 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.054 0.014 397.6 +65: Time: 2.448 0.616 397.3 65: (ns/day) (hour/ns) -65: Performance: 57.239 0.419 +65: Performance: 1.262 19.016 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (23 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (975 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 65: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 65: Parrinello-Rahman is not implemented in md-vv. @@ -67120,16 +67295,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 48 % of the run time was spent communicating energies, +65: NOTE: 55 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.048 0.012 398.9 +65: Time: 0.376 0.114 330.0 65: (ns/day) (hour/ns) -65: Performance: 64.767 0.371 +65: Performance: 6.824 3.517 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (22 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (545 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -67199,16 +67374,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 48 % of the run time was spent communicating energies, +65: NOTE: 6 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.051 0.013 397.3 +65: Time: 4.375 1.104 396.4 65: (ns/day) (hour/ns) -65: Performance: 61.076 0.393 +65: Performance: 0.704 34.071 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (22 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (1299 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -67278,16 +67453,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 48 % of the run time was spent communicating energies, +65: NOTE: 8 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.048 0.012 397.7 +65: Time: 2.608 0.668 390.4 65: (ns/day) (hour/ns) -65: Performance: 64.369 0.373 +65: Performance: 1.164 20.616 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (22 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (943 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -67357,16 +67532,20 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 47 % of the run time was spent communicating energies, +65: NOTE: 25 % of the run time was spent in domain decomposition, +65: 5 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 6 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.051 0.013 399.0 +65: Time: 1.578 0.395 400.0 65: (ns/day) (hour/ns) -65: Performance: 60.543 0.396 +65: Performance: 1.971 12.179 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (39 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (591 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -67436,16 +67615,20 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 47 % of the run time was spent communicating energies, +65: NOTE: 69 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 21 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.051 0.013 398.9 +65: Time: 0.416 0.108 385.1 65: (ns/day) (hour/ns) -65: Performance: 60.540 0.396 +65: Performance: 7.202 3.332 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (37 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (448 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -67515,17 +67698,17 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 47 % of the run time was spent communicating energies, +65: NOTE: 49 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.050 0.013 398.0 +65: Time: 0.180 0.066 273.3 65: (ns/day) (hour/ns) -65: Performance: 61.353 0.391 +65: Performance: 11.803 2.033 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (37 ms) -65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (283 ms total) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (291 ms) +65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (9068 ms total) 65: 65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -67572,7 +67755,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to 1860105843 +65: Setting gen_seed to 1577058281 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -67584,19 +67767,23 @@ 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. 65: Average load imbalance: 0.3%. -65: The balanceable part of the MD step is 54%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.2%. +65: The balanceable part of the MD step is 1%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.0%. 65: 65: -65: NOTE: 48 % of the run time was spent communicating energies, +65: NOTE: 34 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 11 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.049 0.012 394.5 +65: Time: 0.616 0.154 399.9 65: (ns/day) (hour/ns) -65: Performance: 125.145 0.192 +65: Performance: 10.102 2.376 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (16 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (248 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -67640,7 +67827,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -94994 +65: Setting gen_seed to -264226 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -67651,20 +67838,24 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 3.4%. -65: The balanceable part of the MD step is 48%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 1.7%. +65: Average load imbalance: 21.2%. +65: The balanceable part of the MD step is 0%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.1%. 65: 65: -65: NOTE: 48 % of the run time was spent communicating energies, +65: NOTE: 32 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 23 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.049 0.012 398.6 +65: Time: 0.424 0.106 399.7 65: (ns/day) (hour/ns) -65: Performance: 127.798 0.188 +65: Performance: 14.674 1.636 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (15 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (721 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -67709,7 +67900,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -274010121 +65: Setting gen_seed to 2147347423 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -67720,20 +67911,30 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 5.9%. -65: The balanceable part of the MD step is 52%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 3.1%. +65: Average load imbalance: 10.9%. +65: The balanceable part of the MD step is 47%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 5.1%. 65: +65: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 47 % of the run time was spent communicating energies, +65: NOTE: 12 % of the run time was spent in domain decomposition, +65: 7 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 13 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.046 0.012 396.1 +65: Time: 2.700 0.675 400.0 65: (ns/day) (hour/ns) -65: Performance: 133.413 0.180 +65: Performance: 2.304 10.417 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (15 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (994 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -67777,7 +67978,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -1077543425 +65: Setting gen_seed to -1376048183 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -67788,28 +67989,28 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 0.3%. -65: The balanceable part of the MD step is 55%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.2%. +65: Average load imbalance: 9.1%. +65: The balanceable part of the MD step is 25%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 2.3%. 65: 65: -65: NOTE: 47 % of the run time was spent communicating energies, +65: NOTE: 64 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.044 0.011 398.4 +65: Time: 0.165 0.045 364.9 65: (ns/day) (hour/ns) -65: Performance: 139.789 0.172 +65: Performance: 34.364 0.698 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (15 ms) -65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (63 ms total) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (128 ms) +65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (2092 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 28 tests from 7 test suites ran. (1466 ms total) +65: [==========] 28 tests from 7 test suites ran. (25505 ms total) 65: [ PASSED ] 27 tests. 65: [ SKIPPED ] 1 test, listed below: 65: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -65/87 Test #65: MdrunTestsTwoRanks ........................ Passed 1.48 sec +65/87 Test #65: MdrunTestsTwoRanks ........................ Passed 25.55 sec test 66 Start 66: MdrunSingleRankAlgorithmsTests @@ -67852,7 +68053,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Alanine dipeptide in vacuo' 66: 200 steps, 0.4 ps. -66: Setting the LD random seed to -1090732098 +66: Setting the LD random seed to -562331745 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -67885,11 +68086,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.039 0.019 199.6 +66: Time: 0.071 0.036 199.7 66: (ns/day) (hour/ns) -66: Performance: 1788.581 0.013 -66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (38 ms) -66: [----------] 1 test from DispersionCorrectionTest (38 ms total) +66: Performance: 977.685 0.025 +66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (95 ms) +66: [----------] 1 test from DispersionCorrectionTest (95 ms total) 66: 66: [----------] 1 test from OriresTest 66: [ RUN ] OriresTest.OriresCanRun @@ -67919,7 +68120,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 66: 10 steps, 0.0 ps. -66: Setting the LD random seed to -806354951 +66: Setting the LD random seed to 2073821055 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -67946,11 +68147,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.028 0.014 199.5 +66: Time: 0.199 0.100 199.9 66: (ns/day) (hour/ns) -66: Performance: 133.613 0.180 -66: [ OK ] OriresTest.OriresCanRun (296 ms) -66: [----------] 1 test from OriresTest (296 ms total) +66: Performance: 19.065 1.259 +66: [ OK ] OriresTest.OriresCanRun (674 ms) +66: [----------] 1 test from OriresTest (674 ms total) 66: 66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -67983,7 +68184,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to -278431765 +66: Setting the LD random seed to -1195442185 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -68002,13 +68203,13 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.568 0.284 199.9 +66: Time: 0.138 0.069 199.8 66: (ns/day) (hour/ns) -66: Performance: 15.955 1.504 +66: Performance: 65.755 0.365 66: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 66: -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (953 ms) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (1037 ms) 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 66: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 66: The supported numbers are > 1. @@ -68053,7 +68254,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to -20070417 +66: Setting the LD random seed to -25190935 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -68070,18 +68271,18 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.033 0.017 199.6 +66: Time: 1.287 0.644 200.0 66: (ns/day) (hour/ns) -66: Performance: 270.370 0.089 +66: Performance: 7.047 3.406 66: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (251 ms) -66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1205 ms total) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (1056 ms) +66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (2093 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 5 tests from 3 test suites ran. (1604 ms total) +66: [==========] 5 tests from 3 test suites ran. (2992 ms total) 66: [ PASSED ] 5 tests. -66/87 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 1.61 sec +66/87 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 3.02 sec test 67 Start 67: Minimize1RankTests @@ -68153,7 +68354,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (122 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (262 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -68219,7 +68420,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (88 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (265 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -68285,7 +68486,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (34 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (77 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -68358,7 +68559,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (33 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (58 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -68440,7 +68641,7 @@ 67: Converted 15 Constraints with virtual sites to connections, 7 left 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (6 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (14 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -68529,8 +68730,8 @@ 67: Converted 15 Constraints with virtual sites to connections, 7 left 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (6 ms) -67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (291 ms total) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (7 ms) +67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (686 ms total) 67: 67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -68583,7 +68784,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (16 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -68637,7 +68838,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (2 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (15 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -68701,7 +68902,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (6 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -68765,7 +68966,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (34 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (296 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -68832,7 +69033,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (34 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (99 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -68917,13 +69118,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (34 ms) -67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (112 ms total) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (80 ms) +67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (515 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 12 tests from 2 test suites ran. (452 ms total) +67: [==========] 12 tests from 2 test suites ran. (1283 ms total) 67: [ PASSED ] 12 tests. -67/87 Test #67: Minimize1RankTests ........................ Passed 0.46 sec +67/87 Test #67: Minimize1RankTests ........................ Passed 1.32 sec test 68 Start 68: Minimize2RankTests @@ -68995,7 +69196,7 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (100 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (912 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -69061,7 +69262,7 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (89 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (987 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -69127,7 +69328,7 @@ 68: turning H bonds into constraints... 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (40 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (295 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -69200,7 +69401,7 @@ 68: turning H bonds into constraints... 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (36 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (756 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -69282,7 +69483,7 @@ 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (6 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (108 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -69371,8 +69572,8 @@ 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (7 ms) -68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (282 ms total) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (552 ms) +68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (3616 ms total) 68: 68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -69425,7 +69626,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (244 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -69479,7 +69680,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (319 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -69514,7 +69715,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (1 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -69578,7 +69779,7 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (34 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (114 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -69645,7 +69846,7 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (34 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (120 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -69690,13 +69891,13 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (32 ms) -68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (111 ms total) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (79 ms) +68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (880 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 12 tests from 2 test suites ran. (443 ms total) +68: [==========] 12 tests from 2 test suites ran. (4568 ms total) 68: [ PASSED ] 12 tests. -68/87 Test #68: Minimize2RankTests ........................ Passed 0.46 sec +68/87 Test #68: Minimize2RankTests ........................ Passed 4.61 sec test 69 Start 69: MdrunNonIntegratorTests @@ -69717,9 +69918,9 @@ 69: 69: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 69: total useful -69: Ewald all geom. 4xM 7.211 7.2109 0.1651 0.0873 -69: [ OK ] NonbondedBenchTest.BasicEndToEndTest (12 ms) -69: [----------] 1 test from NonbondedBenchTest (12 ms total) +69: Ewald all geom. 4xM 14.765 14.7650 0.0806 0.0427 +69: [ OK ] NonbondedBenchTest.BasicEndToEndTest (28 ms) +69: [----------] 1 test from NonbondedBenchTest (29 ms total) 69: 69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -69771,9 +69972,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.030 0.015 199.4 +69: Time: 0.072 0.036 199.7 69: (ns/day) (hour/ns) -69: Performance: 96.153 0.250 +69: Performance: 40.916 0.587 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -69790,18 +69991,18 @@ 69: trr version: GMX_trn_file (single precision) 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 21 % of the run time was spent in pair search, +69: NOTE: 27 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 191.2 +69: Time: 0.001 0.000 191.6 69: (ns/day) (hour/ns) -69: Performance: 6027.978 0.004 +69: Performance: 5155.309 0.005 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (21 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (71 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -69851,9 +70052,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.024 0.012 199.5 +69: Time: 0.027 0.013 199.5 69: (ns/day) (hour/ns) -69: Performance: 124.371 0.193 +69: Performance: 109.197 0.220 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -69869,18 +70070,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 24 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 188.6 +69: Time: 0.001 0.000 191.8 69: (ns/day) (hour/ns) -69: Performance: 7325.320 0.003 +69: Performance: 4570.173 0.005 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (17 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (24 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -69926,9 +70127,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.024 0.012 199.5 +69: Time: 0.033 0.017 199.5 69: (ns/day) (hour/ns) -69: Performance: 120.744 0.199 +69: Performance: 88.356 0.272 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 @@ -69945,18 +70146,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 21 % of the run time was spent in pair search, +69: NOTE: 26 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 189.0 +69: Time: 0.001 0.000 192.3 69: (ns/day) (hour/ns) -69: Performance: 6370.831 0.004 +69: Performance: 4451.296 0.005 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (18 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (64 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -70002,9 +70203,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.025 0.013 199.4 +69: Time: 0.092 0.046 199.8 69: (ns/day) (hour/ns) -69: Performance: 115.125 0.208 +69: Performance: 31.806 0.755 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -70021,18 +70222,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 30 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 194.3 +69: Time: 0.001 0.001 193.7 69: (ns/day) (hour/ns) -69: Performance: 4496.784 0.005 +69: Performance: 2845.540 0.008 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (18 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (56 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -70091,9 +70292,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.030 0.015 199.6 +69: Time: 0.039 0.019 199.5 69: (ns/day) (hour/ns) -69: Performance: 96.310 0.249 +69: Performance: 75.531 0.318 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -70109,18 +70310,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 28 % of the run time was spent in pair search, +69: NOTE: 26 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 192.8 +69: Time: 0.001 0.000 191.4 69: (ns/day) (hour/ns) -69: Performance: 4702.743 0.005 +69: Performance: 5012.688 0.005 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (116 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (389 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -70179,9 +70380,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.043 0.021 199.7 +69: Time: 2.920 1.460 200.0 69: (ns/day) (hour/ns) -69: Performance: 68.623 0.350 +69: Performance: 1.006 23.858 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -70197,18 +70398,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 28 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 192.6 +69: Time: 0.001 0.000 194.6 69: (ns/day) (hour/ns) -69: Performance: 4940.332 0.005 +69: Performance: 3052.821 0.008 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (112 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (1814 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -70263,9 +70464,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.7 +69: Time: 0.096 0.048 199.8 69: (ns/day) (hour/ns) -69: Performance: 87.204 0.275 +69: Performance: 30.651 0.783 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 @@ -70282,18 +70483,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 27 % of the run time was spent in pair search, +69: NOTE: 24 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 193.8 +69: Time: 0.001 0.001 194.3 69: (ns/day) (hour/ns) -69: Performance: 3899.110 0.006 +69: Performance: 2873.411 0.008 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (113 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (462 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -70348,9 +70549,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.030 0.015 199.6 +69: Time: 2.872 1.436 200.0 69: (ns/day) (hour/ns) -69: Performance: 97.826 0.245 +69: Performance: 1.023 23.464 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -70367,18 +70568,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 27 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.001 0.000 193.8 69: (ns/day) (hour/ns) -69: Performance: 4580.367 0.005 +69: Performance: 3299.729 0.007 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (114 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (1965 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -70462,9 +70663,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.028 0.014 199.5 +69: Time: 0.096 0.048 199.8 69: (ns/day) (hour/ns) -69: Performance: 106.307 0.226 +69: Performance: 30.496 0.787 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -70482,18 +70683,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 26 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 194.8 +69: Time: 0.001 0.001 194.9 69: (ns/day) (hour/ns) -69: Performance: 2756.418 0.009 +69: Performance: 2314.273 0.010 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (24 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (75 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -70577,9 +70778,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.028 0.014 199.5 +69: Time: 0.380 0.190 199.9 69: (ns/day) (hour/ns) -69: Performance: 103.862 0.231 +69: Performance: 7.736 3.103 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -70597,18 +70798,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 26 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 194.4 +69: Time: 0.001 0.001 193.8 69: (ns/day) (hour/ns) -69: Performance: 3019.899 0.008 +69: Performance: 2166.934 0.011 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (24 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (252 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -70687,9 +70888,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.798 0.399 200.0 +69: Time: 0.039 0.019 199.6 69: (ns/day) (hour/ns) -69: Performance: 3.680 6.522 +69: Performance: 75.372 0.318 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 @@ -70708,18 +70909,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 192.8 +69: Time: 0.001 0.001 193.0 69: (ns/day) (hour/ns) -69: Performance: 3819.339 0.006 +69: Performance: 2193.163 0.011 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (462 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (218 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -70798,9 +70999,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.026 0.013 199.5 +69: Time: 0.092 0.046 199.8 69: (ns/day) (hour/ns) -69: Performance: 112.751 0.213 +69: Performance: 31.845 0.754 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 @@ -70819,19 +71020,19 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 192.8 +69: Time: 0.001 0.001 194.3 69: (ns/day) (hour/ns) -69: Performance: 4013.416 0.006 +69: Performance: 2416.867 0.010 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (42 ms) -69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1088 ms total) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (127 ms) +69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (5526 ms total) 69: 69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -70899,9 +71100,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.3 +69: Time: 0.070 0.035 199.6 69: (ns/day) (hour/ns) -69: Performance: 85.605 0.280 +69: Performance: 41.625 0.577 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -70917,18 +71118,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 25 % of the run time was spent in pair search, +69: NOTE: 30 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 184.6 +69: Time: 0.584 0.444 131.6 69: (ns/day) (hour/ns) -69: Performance: 2183.059 0.011 +69: Performance: 3.308 7.256 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (27 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (512 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -70994,9 +71195,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.032 0.016 199.3 +69: Time: 0.067 0.034 199.6 69: (ns/day) (hour/ns) -69: Performance: 91.307 0.263 +69: Performance: 43.487 0.552 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -71012,18 +71213,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 23 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 184.4 +69: Time: 0.001 0.001 177.5 69: (ns/day) (hour/ns) -69: Performance: 2067.313 0.012 +69: Performance: 2212.062 0.011 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (26 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (66 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -71089,9 +71290,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.032 0.016 199.2 +69: Time: 0.420 0.210 199.9 69: (ns/day) (hour/ns) -69: Performance: 91.492 0.262 +69: Performance: 6.988 3.435 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -71107,18 +71308,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 27 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 186.7 +69: Time: 0.001 0.001 175.3 69: (ns/day) (hour/ns) -69: Performance: 2160.854 0.011 +69: Performance: 2097.580 0.011 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (25 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (326 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -71184,9 +71385,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.033 0.017 199.3 +69: Time: 0.219 0.109 199.9 69: (ns/day) (hour/ns) -69: Performance: 87.422 0.275 +69: Performance: 13.420 1.788 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -71202,18 +71403,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 83 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 180.4 +69: Time: 0.122 0.063 193.5 69: (ns/day) (hour/ns) -69: Performance: 3011.043 0.008 +69: Performance: 23.363 1.027 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (27 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (323 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -71279,9 +71480,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.033 0.016 199.4 +69: Time: 0.249 0.125 199.9 69: (ns/day) (hour/ns) -69: Performance: 89.823 0.267 +69: Performance: 11.792 2.035 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -71297,18 +71498,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 25 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 186.1 +69: Time: 0.001 0.054 2.4 69: (ns/day) (hour/ns) -69: Performance: 2055.587 0.012 +69: Performance: 26.990 0.889 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (26 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (223 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -71374,9 +71572,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.032 0.016 199.2 +69: Time: 0.744 0.372 200.0 69: (ns/day) (hour/ns) -69: Performance: 90.066 0.266 +69: Performance: 3.948 6.079 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -71392,18 +71590,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 25 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 182.4 +69: Time: 0.001 0.001 179.3 69: (ns/day) (hour/ns) -69: Performance: 2101.157 0.011 +69: Performance: 2124.343 0.011 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (26 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (449 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -71469,9 +71667,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.4 +69: Time: 0.056 0.028 199.5 69: (ns/day) (hour/ns) -69: Performance: 87.073 0.276 +69: Performance: 52.764 0.455 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -71487,18 +71685,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 25 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 185.0 +69: Time: 0.001 0.001 179.1 69: (ns/day) (hour/ns) -69: Performance: 2041.284 0.012 +69: Performance: 2146.548 0.011 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (27 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (75 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -71564,9 +71762,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.032 0.016 199.3 +69: Time: 0.058 0.029 199.5 69: (ns/day) (hour/ns) -69: Performance: 90.416 0.265 +69: Performance: 50.415 0.476 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -71582,18 +71780,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 23 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 184.8 +69: Time: 0.001 0.001 183.8 69: (ns/day) (hour/ns) -69: Performance: 2024.513 0.012 +69: Performance: 2067.313 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (27 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (67 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -71659,9 +71857,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.033 0.016 199.4 +69: Time: 0.071 0.036 199.6 69: (ns/day) (hour/ns) -69: Performance: 89.164 0.269 +69: Performance: 41.242 0.582 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -71677,18 +71875,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 26 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 182.6 +69: Time: 0.001 0.001 180.8 69: (ns/day) (hour/ns) -69: Performance: 2085.509 0.012 +69: Performance: 2109.792 0.011 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (26 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (87 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -71754,9 +71952,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.033 0.017 199.4 +69: Time: 0.127 0.063 199.7 69: (ns/day) (hour/ns) -69: Performance: 88.672 0.271 +69: Performance: 23.172 1.036 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -71772,18 +71970,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 22 % of the run time was spent in pair search, +69: NOTE: 65 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 186.9 +69: Time: 0.049 0.025 199.0 69: (ns/day) (hour/ns) -69: Performance: 1993.720 0.012 +69: Performance: 59.148 0.406 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (26 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (160 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -71849,9 +72047,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.032 0.016 199.4 +69: Time: 0.058 0.029 199.5 69: (ns/day) (hour/ns) -69: Performance: 92.087 0.261 +69: Performance: 50.566 0.475 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -71867,18 +72065,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 23 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 184.8 +69: Time: 0.001 0.001 179.5 69: (ns/day) (hour/ns) -69: Performance: 2184.608 0.011 +69: Performance: 2150.294 0.011 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (25 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (55 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -71944,9 +72142,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.038 0.019 199.7 +69: Time: 0.041 0.021 199.7 69: (ns/day) (hour/ns) -69: Performance: 77.240 0.311 +69: Performance: 70.846 0.339 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -71962,18 +72160,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 28 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 184.9 +69: Time: 0.001 0.001 183.4 69: (ns/day) (hour/ns) -69: Performance: 2356.769 0.010 +69: Performance: 1858.960 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (28 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (54 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -72038,10 +72236,13 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 27 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.040 0.020 199.6 +69: Time: 0.088 0.044 199.8 69: (ns/day) (hour/ns) -69: Performance: 73.000 0.329 +69: Performance: 33.314 0.720 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -72057,18 +72258,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 183.0 +69: Time: 0.001 0.001 178.6 69: (ns/day) (hour/ns) -69: Performance: 2472.148 0.010 +69: Performance: 2436.944 0.010 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (29 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (78 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -72133,10 +72334,13 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 39 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.083 0.042 199.8 +69: Time: 0.104 0.052 199.9 69: (ns/day) (hour/ns) -69: Performance: 35.296 0.680 +69: Performance: 28.256 0.849 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -72152,18 +72356,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 23 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 184.4 +69: Time: 0.001 0.001 180.1 69: (ns/day) (hour/ns) -69: Performance: 2586.311 0.009 +69: Performance: 1935.468 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (51 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (85 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -72228,10 +72432,13 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 43 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.040 0.020 199.5 +69: Time: 0.093 0.047 199.8 69: (ns/day) (hour/ns) -69: Performance: 72.419 0.331 +69: Performance: 31.411 0.764 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -72247,18 +72454,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 23 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 183.4 +69: Time: 0.001 0.001 184.0 69: (ns/day) (hour/ns) -69: Performance: 2396.186 0.010 +69: Performance: 1988.571 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (30 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (73 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -72323,10 +72530,13 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 28 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.039 0.020 199.6 +69: Time: 0.086 0.043 199.8 69: (ns/day) (hour/ns) -69: Performance: 75.276 0.319 +69: Performance: 34.017 0.706 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -72342,18 +72552,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 23 % of the run time was spent in pair search, +69: NOTE: 13 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 183.8 +69: Time: 0.001 0.001 169.2 69: (ns/day) (hour/ns) -69: Performance: 2372.196 0.010 +69: Performance: 2547.806 0.009 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (30 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (71 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -72419,9 +72629,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.039 0.020 199.6 +69: Time: 0.058 0.029 199.8 69: (ns/day) (hour/ns) -69: Performance: 74.677 0.321 +69: Performance: 50.427 0.476 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -72437,18 +72647,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 22 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 179.0 +69: Time: 0.001 0.001 180.8 69: (ns/day) (hour/ns) -69: Performance: 2408.363 0.010 +69: Performance: 2687.868 0.009 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (29 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (52 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -72514,9 +72724,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.038 0.019 199.5 +69: Time: 0.046 0.023 199.7 69: (ns/day) (hour/ns) -69: Performance: 76.628 0.313 +69: Performance: 63.351 0.379 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -72532,18 +72742,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 23 % of the run time was spent in pair search, +69: NOTE: 14 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 177.9 +69: Time: 0.001 0.001 180.3 69: (ns/day) (hour/ns) -69: Performance: 2232.908 0.011 +69: Performance: 2576.576 0.009 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (29 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (47 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -72609,9 +72819,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.042 0.021 199.7 +69: Time: 0.046 0.023 199.8 69: (ns/day) (hour/ns) -69: Performance: 69.677 0.344 +69: Performance: 63.594 0.377 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -72627,18 +72837,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 23 % of the run time was spent in pair search, +69: NOTE: 14 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 182.8 +69: Time: 0.001 0.001 180.0 69: (ns/day) (hour/ns) -69: Performance: 2377.690 0.010 +69: Performance: 2627.119 0.009 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (31 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (63 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -72704,9 +72914,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.040 0.020 199.5 +69: Time: 0.067 0.033 199.8 69: (ns/day) (hour/ns) -69: Performance: 72.961 0.329 +69: Performance: 43.992 0.546 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -72722,18 +72932,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 21 % of the run time was spent in pair search, +69: NOTE: 14 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 184.3 +69: Time: 0.001 0.001 179.9 69: (ns/day) (hour/ns) -69: Performance: 1942.180 0.012 +69: Performance: 2554.143 0.009 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (30 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (48 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -72798,10 +73008,13 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 15 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.043 0.021 199.6 +69: Time: 0.568 0.284 200.0 69: (ns/day) (hour/ns) -69: Performance: 68.631 0.350 +69: Performance: 5.170 4.642 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -72817,18 +73030,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 45 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 181.0 +69: Time: 0.880 0.440 199.9 69: (ns/day) (hour/ns) -69: Performance: 2378.608 0.010 +69: Performance: 3.336 7.194 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (31 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (853 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -72894,9 +73107,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.040 0.020 199.6 +69: Time: 1.240 0.620 200.0 69: (ns/day) (hour/ns) -69: Performance: 72.507 0.331 +69: Performance: 2.369 10.131 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -72912,18 +73125,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 21 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 185.6 +69: Time: 0.001 0.001 182.0 69: (ns/day) (hour/ns) -69: Performance: 2031.188 0.012 +69: Performance: 2209.682 0.011 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (31 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (707 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -72984,9 +73197,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.040 0.020 199.5 +69: Time: 0.221 0.110 199.9 69: (ns/day) (hour/ns) -69: Performance: 74.079 0.324 +69: Performance: 13.311 1.803 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -73003,18 +73216,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 41 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 184.4 +69: Time: 0.585 0.320 182.9 69: (ns/day) (hour/ns) -69: Performance: 2073.576 0.012 +69: Performance: 4.594 5.224 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (36 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (516 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -73075,9 +73288,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.1 +69: Time: 0.965 0.482 200.0 69: (ns/day) (hour/ns) -69: Performance: 87.016 0.276 +69: Performance: 3.044 7.883 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -73094,18 +73307,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 23 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 178.1 +69: Time: 0.001 0.039 3.5 69: (ns/day) (hour/ns) -69: Performance: 2136.128 0.011 +69: Performance: 37.776 0.635 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (33 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (656 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -73166,9 +73376,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.033 0.017 199.4 +69: Time: 0.166 0.083 199.8 69: (ns/day) (hour/ns) -69: Performance: 88.403 0.271 +69: Performance: 17.640 1.361 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -73189,14 +73399,14 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 183.4 +69: Time: 0.001 0.001 180.1 69: (ns/day) (hour/ns) -69: Performance: 2053.531 0.012 +69: Performance: 1765.213 0.014 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (32 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (150 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -73257,9 +73467,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.035 0.018 199.4 +69: Time: 0.064 0.032 199.6 69: (ns/day) (hour/ns) -69: Performance: 82.649 0.290 +69: Performance: 46.157 0.520 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -73276,18 +73486,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 183.1 +69: Time: 0.001 0.001 182.9 69: (ns/day) (hour/ns) -69: Performance: 2228.869 0.011 +69: Performance: 2048.070 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (33 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (65 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -73348,9 +73558,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.5 +69: Time: 0.042 0.021 199.5 69: (ns/day) (hour/ns) -69: Performance: 85.329 0.281 +69: Performance: 68.975 0.348 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -73367,18 +73577,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 43 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 186.8 +69: Time: 0.409 0.206 198.9 69: (ns/day) (hour/ns) -69: Performance: 2182.286 0.011 +69: Performance: 7.137 3.363 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (33 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (278 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -73439,9 +73649,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.037 0.018 199.4 +69: Time: 0.043 0.022 199.4 69: (ns/day) (hour/ns) -69: Performance: 79.460 0.302 +69: Performance: 68.035 0.353 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -73458,18 +73668,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 185.2 +69: Time: 0.001 0.001 183.3 69: (ns/day) (hour/ns) -69: Performance: 2117.770 0.011 +69: Performance: 1990.499 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (34 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (65 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -73530,9 +73740,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.037 0.019 199.4 +69: Time: 0.245 0.122 199.9 69: (ns/day) (hour/ns) -69: Performance: 78.607 0.305 +69: Performance: 12.004 1.999 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -73549,18 +73759,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 183.2 +69: Time: 0.002 0.001 180.6 69: (ns/day) (hour/ns) -69: Performance: 2235.339 0.011 +69: Performance: 1738.317 0.014 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (34 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (170 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -73621,9 +73831,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.036 0.018 199.5 +69: Time: 0.254 0.127 199.9 69: (ns/day) (hour/ns) -69: Performance: 80.553 0.298 +69: Performance: 11.558 2.076 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -73640,18 +73850,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 21 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 183.6 +69: Time: 0.025 0.012 198.6 69: (ns/day) (hour/ns) -69: Performance: 1872.521 0.013 +69: Performance: 118.243 0.203 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (34 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (192 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -73712,9 +73919,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.036 0.018 199.5 +69: Time: 0.055 0.027 199.4 69: (ns/day) (hour/ns) -69: Performance: 81.091 0.296 +69: Performance: 53.419 0.449 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -73735,14 +73942,14 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 183.1 +69: Time: 0.001 0.001 177.4 69: (ns/day) (hour/ns) -69: Performance: 2361.285 0.010 +69: Performance: 1883.398 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (33 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (95 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -73803,9 +74010,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.5 +69: Time: 0.079 0.040 199.7 69: (ns/day) (hour/ns) -69: Performance: 85.085 0.282 +69: Performance: 36.955 0.649 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -73822,18 +74029,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 23 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 184.8 +69: Time: 0.002 0.001 179.7 69: (ns/day) (hour/ns) -69: Performance: 2276.642 0.011 +69: Performance: 1598.079 0.015 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (33 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (112 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -73894,9 +74101,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.032 0.016 199.6 +69: Time: 0.048 0.024 199.4 69: (ns/day) (hour/ns) -69: Performance: 90.564 0.265 +69: Performance: 61.041 0.393 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -73913,24 +74120,24 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 23 % of the run time was spent in pair search, +69: NOTE: 37 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 185.0 +69: Time: 1.113 0.624 178.2 69: (ns/day) (hour/ns) -69: Performance: 2363.097 0.010 +69: Performance: 2.352 10.204 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (31 ms) -69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1020 ms total) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (806 ms) +69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (7596 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 46 tests from 3 test suites ran. (2165 ms total) +69: [==========] 46 tests from 3 test suites ran. (13218 ms total) 69: [ PASSED ] 46 tests. -69/87 Test #69: MdrunNonIntegratorTests ................... Passed 2.18 sec +69/87 Test #69: MdrunNonIntegratorTests ................... Passed 13.26 sec test 70 Start 70: MdrunTpiTests @@ -73968,7 +74175,7 @@ 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] Simple/TpiTest.ReproducesOutput/0 (104 ms) +70: [ OK ] Simple/TpiTest.ReproducesOutput/0 (258 ms) 70: [ RUN ] Simple/TpiTest.ReproducesOutput/1 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -73997,13 +74204,13 @@ 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] Simple/TpiTest.ReproducesOutput/1 (91 ms) -70: [----------] 2 tests from Simple/TpiTest (196 ms total) +70: [ OK ] Simple/TpiTest.ReproducesOutput/1 (378 ms) +70: [----------] 2 tests from Simple/TpiTest (638 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 2 tests from 1 test suite ran. (220 ms total) +70: [==========] 2 tests from 1 test suite ran. (683 ms total) 70: [ PASSED ] 2 tests. -70/87 Test #70: MdrunTpiTests ............................. Passed 0.23 sec +70/87 Test #70: MdrunTpiTests ............................. Passed 0.71 sec test 71 Start 71: MdrunMpiTests @@ -74051,16 +74258,16 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 24 % of the run time was spent in domain decomposition, -71: 10 % of the run time was spent in pair search, +71: NOTE: 43 % of the run time was spent in domain decomposition, +71: 13 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 375.1 +71: Time: 0.539 0.135 399.9 71: (ns/day) (hour/ns) -71: Performance: 306.978 0.078 +71: Performance: 0.641 37.422 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -3232445 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1376780836 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -74069,7 +74276,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.OneQuantumMol (4 ms) +71: [ OK ] MimicTest.OneQuantumMol (236 ms) 71: [ RUN ] MimicTest.AllQuantumMol 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -74108,16 +74315,16 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 29 % of the run time was spent in domain decomposition, -71: 9 % of the run time was spent in pair search, +71: NOTE: 69 % of the run time was spent in domain decomposition, +71: 8 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 378.1 +71: Time: 1.512 0.392 385.7 71: (ns/day) (hour/ns) -71: Performance: 382.266 0.063 +71: Performance: 0.220 108.866 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2104276191 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -167845894 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -74126,7 +74333,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.AllQuantumMol (3 ms) +71: [ OK ] MimicTest.AllQuantumMol (932 ms) 71: [ RUN ] MimicTest.TwoQuantumMol 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -74165,16 +74372,16 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 30 % of the run time was spent in domain decomposition, -71: 9 % of the run time was spent in pair search, +71: NOTE: 46 % of the run time was spent in domain decomposition, +71: 13 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 378.9 +71: Time: 0.665 0.166 399.9 71: (ns/day) (hour/ns) -71: Performance: 383.074 0.063 +71: Performance: 0.520 46.171 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1049026 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -539001969 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -74183,7 +74390,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.TwoQuantumMol (3 ms) +71: [ OK ] MimicTest.TwoQuantumMol (247 ms) 71: [ RUN ] MimicTest.BondCuts 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -74222,16 +74429,16 @@ 71: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 21 % of the run time was spent in domain decomposition, -71: 9 % of the run time was spent in pair search, +71: NOTE: 10 % of the run time was spent in domain decomposition, +71: 5 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 385.3 +71: Time: 0.003 0.001 389.3 71: (ns/day) (hour/ns) -71: Performance: 268.834 0.089 +71: Performance: 118.157 0.203 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -68157989 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -2493010 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations 71: @@ -74248,8 +74455,8 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.BondCuts (8 ms) -71: [----------] 4 tests from MimicTest (20 ms total) +71: [ OK ] MimicTest.BondCuts (55 ms) +71: [----------] 4 tests from MimicTest (1471 ms total) 71: 71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 71: Generating 1-4 interactions: fudge = 0.5 @@ -74292,7 +74499,7 @@ 71: 71: 71: There was 1 NOTE -71: Setting the LD random seed to -490938532 +71: Setting the LD random seed to -271074965 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -74301,7 +74508,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to -67654730 +71: Setting the LD random seed to -809589921 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -74318,7 +74525,7 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to 1811824355 +71: Setting the LD random seed to -1124074630 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -74333,7 +74540,7 @@ 71: Estimate for the relative computational load of the PME mesh part: 1.00 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to 1857812349 +71: Setting the LD random seed to -1770260015 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -74376,25 +74583,29 @@ 71: 71: Dynamic load balancing report: 71: DLB was turned on during the run due to measured imbalance. -71: Average load imbalance: 25.2%. +71: Average load imbalance: 11.1%. 71: The balanceable part of the MD step is 48%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 12.1%. +71: Part of the total run time spent waiting due to load imbalance: 5.3%. 71: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 71: -71: NOTE: 12.1 % of the available CPU time was lost due to load imbalance +71: NOTE: 5.3 % of the available CPU time was lost due to load imbalance 71: in the domain decomposition. 71: You can consider manually changing the decomposition (option -dd); 71: e.g. by using fewer domains along the box dimension in which there is 71: considerable inhomogeneity in the simulated system. 71: -71: NOTE: 46 % of the run time was spent communicating energies, +71: NOTE: 15 % of the run time was spent in domain decomposition, +71: 0 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: +71: NOTE: 11 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.045 0.011 398.7 +71: Time: 4.545 1.156 393.1 71: (ns/day) (hour/ns) -71: Performance: 161.158 0.149 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (13 ms) +71: Performance: 1.569 15.294 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (1957 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -74426,14 +74637,14 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 46 % of the run time was spent communicating energies, +71: NOTE: 49 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.035 0.009 398.1 +71: Time: 0.768 0.196 391.8 71: (ns/day) (hour/ns) -71: Performance: 203.627 0.118 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (11 ms) +71: Performance: 9.261 2.591 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (283 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -74467,19 +74678,19 @@ 71: 71: Dynamic load balancing report: 71: DLB was off during the run due to low measured imbalance. -71: Average load imbalance: 20.3%. -71: The balanceable part of the MD step is 7%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 1.4%. +71: Average load imbalance: 8.5%. +71: The balanceable part of the MD step is 22%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 1.9%. 71: 71: -71: NOTE: 26 % of the run time was spent communicating energies, +71: NOTE: 6 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.068 0.017 398.8 +71: Time: 8.964 2.259 396.8 71: (ns/day) (hour/ns) -71: Performance: 105.968 0.226 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (169 ms) +71: Performance: 0.803 29.878 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (2795 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -74498,10 +74709,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.069 0.017 397.6 +71: Time: 2.930 0.743 394.0 71: (ns/day) (hour/ns) -71: Performance: 103.890 0.231 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (118 ms) +71: Performance: 2.440 9.834 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (1139 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -74526,14 +74737,14 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 29 % of the run time was spent communicating energies, +71: NOTE: 46 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.069 0.017 398.9 +71: Time: 2.079 0.521 399.2 71: (ns/day) (hour/ns) -71: Performance: 104.407 0.230 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (30 ms) +71: Performance: 3.485 6.887 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (712 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -74553,20 +74764,20 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.054 0.014 397.5 +71: Time: 7.708 1.927 400.0 71: (ns/day) (hour/ns) -71: Performance: 133.887 0.179 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (24 ms) +71: Performance: 0.942 25.491 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (2052 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: 71: Cannot use two separate PME ranks when there are only two ranks total 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (368 ms total) +71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (8942 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 16 tests from 2 test suites ran. (437 ms total) +71: [==========] 16 tests from 2 test suites ran. (10524 ms total) 71: [ PASSED ] 10 tests. 71: [ SKIPPED ] 6 tests, listed below: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -74575,7 +74786,7 @@ 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -71/87 Test #71: MdrunMpiTests ............................. Passed 0.45 sec +71/87 Test #71: MdrunMpiTests ............................. Passed 10.54 sec test 72 Start 72: MdrunMultiSimTests @@ -74592,12 +74803,12 @@ 72: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 2 tests from 1 test suite ran. (27 ms total) +72: [==========] 2 tests from 1 test suite ran. (32 ms total) 72: [ PASSED ] 2 tests. 72: 72: YOU HAVE 4 DISABLED TESTS 72: -72/87 Test #72: MdrunMultiSimTests ........................ Passed 0.04 sec +72/87 Test #72: MdrunMultiSimTests ........................ Passed 0.05 sec test 73 Start 73: MdrunMultiSimReplexTests @@ -74612,12 +74823,12 @@ 73: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 1 test from 1 test suite ran. (17 ms total) +73: [==========] 1 test from 1 test suite ran. (35 ms total) 73: [ PASSED ] 1 test. 73: 73: YOU HAVE 4 DISABLED TESTS 73: -73/87 Test #73: MdrunMultiSimReplexTests .................. Passed 0.03 sec +73/87 Test #73: MdrunMultiSimReplexTests .................. Passed 0.06 sec test 74 Start 74: MdrunMultiSimReplexEquivalenceTests @@ -74630,7 +74841,7 @@ 74: 74: YOU HAVE 10 DISABLED TESTS 74: -74/87 Test #74: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.01 sec +74/87 Test #74: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.02 sec test 75 Start 75: MdrunMpi1RankPmeTests @@ -74677,7 +74888,7 @@ 75: 75: 75: There were 3 NOTEs -75: Setting the LD random seed to -549466505 +75: Setting the LD random seed to -1074847745 75: 75: Generated 8 of the 10 non-bonded parameter combinations 75: @@ -74700,7 +74911,7 @@ 75: Estimate for the relative computational load of the PME mesh part: 1.00 75: 75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to -1612917023 +75: Setting the LD random seed to 1985997823 75: 75: Generated 8 of the 10 non-bonded parameter combinations 75: @@ -74743,11 +74954,11 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.029 0.014 199.5 +75: Time: 0.599 0.300 200.0 75: (ns/day) (hour/ns) -75: Performance: 125.632 0.191 +75: Performance: 6.057 3.962 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (168 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (504 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -74766,11 +74977,11 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.026 0.013 199.5 +75: Time: 0.257 0.129 199.9 75: (ns/day) (hour/ns) -75: Performance: 140.871 0.170 +75: Performance: 14.117 1.700 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (16 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (138 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -74811,11 +75022,11 @@ 75: 0 steps, 0.0 ps. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.002 0.001 190.1 +75: Time: 0.002 0.001 192.9 75: (ns/day) (hour/ns) -75: Performance: 95.743 0.251 +75: Performance: 77.318 0.310 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (534 ms) +75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (1067 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -74913,11 +75124,11 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.029 0.015 199.6 +75: Time: 0.430 0.215 200.0 75: (ns/day) (hour/ns) -75: Performance: 124.261 0.193 +75: Performance: 8.431 2.847 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (18 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (227 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -74934,10 +75145,10 @@ 75: Non-GPU build of GROMACS. 75: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -75: [----------] 19 tests from ReproducesEnergies/PmeTest (737 ms total) +75: [----------] 19 tests from ReproducesEnergies/PmeTest (1939 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 19 tests from 1 test suite ran. (763 ms total) +75: [==========] 19 tests from 1 test suite ran. (1980 ms total) 75: [ PASSED ] 4 tests. 75: [ SKIPPED ] 15 tests, listed below: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -74955,7 +75166,7 @@ 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -75/87 Test #75: MdrunMpi1RankPmeTests ..................... Passed 0.77 sec +75/87 Test #75: MdrunMpi1RankPmeTests ..................... Passed 2.01 sec test 76 Start 76: MdrunMpi2RankPmeTests @@ -75002,7 +75213,7 @@ 76: 76: 76: There were 3 NOTEs -76: Setting the LD random seed to 2134824839 +76: Setting the LD random seed to -1217769762 76: 76: Generated 8 of the 10 non-bonded parameter combinations 76: @@ -75025,7 +75236,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -75563302 +76: Setting the LD random seed to -302121761 76: 76: Generated 8 of the 10 non-bonded parameter combinations 76: @@ -75070,20 +75281,24 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 22.7%. -76: The balanceable part of the MD step is 7%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.5%. +76: Average load imbalance: 42.8%. +76: The balanceable part of the MD step is 2%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 1.0%. +76: 76: +76: NOTE: 17 % of the run time was spent in domain decomposition, +76: 0 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) 76: -76: NOTE: 29 % of the run time was spent communicating energies, +76: NOTE: 23 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.074 0.019 398.8 +76: Time: 1.784 0.446 399.9 76: (ns/day) (hour/ns) -76: Performance: 97.525 0.246 +76: Performance: 4.068 5.900 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (169 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (1189 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -75104,20 +75319,20 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 22.4%. -76: The balanceable part of the MD step is 7%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.7%. +76: Average load imbalance: 8.2%. +76: The balanceable part of the MD step is 3%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.2%. 76: 76: -76: NOTE: 27 % of the run time was spent communicating energies, +76: NOTE: 18 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.070 0.018 398.2 +76: Time: 0.143 0.036 399.3 76: (ns/day) (hour/ns) -76: Performance: 103.502 0.232 +76: Performance: 50.539 0.475 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (24 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (199 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -75161,11 +75376,11 @@ 76: 0 steps, 0.0 ps. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.005 0.001 374.5 +76: Time: 0.003 0.001 374.6 76: (ns/day) (hour/ns) -76: Performance: 61.783 0.388 +76: Performance: 96.560 0.249 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (530 ms) +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (935 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -75202,11 +75417,11 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.114 0.029 398.7 +76: Time: 2.903 0.728 398.9 76: (ns/day) (hour/ns) -76: Performance: 63.314 0.379 +76: Performance: 2.493 9.628 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (117 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (1191 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -75225,11 +75440,11 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.085 0.021 398.1 +76: Time: 1.509 0.379 398.5 76: (ns/day) (hour/ns) -76: Performance: 85.449 0.281 +76: Performance: 4.793 5.007 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (25 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (412 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -75269,12 +75484,16 @@ 76: starting mdrun 'spc-and-methanol' 76: 0 steps, 0.0 ps. 76: +76: NOTE: 42 % of the run time was spent in domain decomposition, +76: 0 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 376.2 +76: Time: 0.249 0.062 399.4 76: (ns/day) (hour/ns) -76: Performance: 93.147 0.258 +76: Performance: 1.387 17.305 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (390 ms) +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (1003 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -75311,20 +75530,24 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 12.0%. -76: The balanceable part of the MD step is 8%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.0%. +76: Average load imbalance: 8.0%. +76: The balanceable part of the MD step is 11%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.9%. 76: 76: -76: NOTE: 33 % of the run time was spent communicating energies, +76: NOTE: 11 % of the run time was spent in domain decomposition, +76: 2 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: +76: NOTE: 8 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.093 0.023 399.2 +76: Time: 1.488 0.372 399.9 76: (ns/day) (hour/ns) -76: Performance: 77.543 0.310 +76: Performance: 4.876 4.922 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (29 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (488 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -75343,10 +75566,10 @@ 76: Non-GPU build of GROMACS. 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -76: [----------] 19 tests from ReproducesEnergies/PmeTest (1289 ms total) +76: [----------] 19 tests from ReproducesEnergies/PmeTest (5422 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 19 tests from 1 test suite ran. (1317 ms total) +76: [==========] 19 tests from 1 test suite ran. (5493 ms total) 76: [ PASSED ] 7 tests. 76: [ SKIPPED ] 12 tests, listed below: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -75361,7 +75584,7 @@ 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -76/87 Test #76: MdrunMpi2RankPmeTests ..................... Passed 1.33 sec +76/87 Test #76: MdrunMpi2RankPmeTests ..................... Passed 5.52 sec test 77 Start 77: MdrunCoordinationBasicTests1Rank @@ -75417,9 +75640,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.8 +77: Time: 0.019 0.019 99.8 77: (ns/day) (hour/ns) -77: Performance: 109.779 0.219 +77: Performance: 75.956 0.316 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -75465,9 +75688,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.009 0.009 99.7 +77: Time: 0.007 0.007 99.7 77: (ns/day) (hour/ns) -77: Performance: 172.233 0.139 +77: Performance: 209.011 0.115 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -75528,9 +75751,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.3 +77: Time: 0.010 0.010 99.6 77: (ns/day) (hour/ns) -77: Performance: 182.428 0.132 +77: Performance: 153.359 0.156 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -75587,9 +75810,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.7 +77: Time: 0.035 0.035 99.9 77: (ns/day) (hour/ns) -77: Performance: 133.528 0.180 +77: Performance: 41.886 0.573 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: @@ -75646,9 +75869,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.013 0.013 99.8 +77: Time: 0.042 0.042 99.9 77: (ns/day) (hour/ns) -77: Performance: 113.540 0.211 +77: Performance: 34.589 0.694 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: @@ -75705,18 +75928,18 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.012 0.012 99.8 +77: Time: 0.037 0.037 99.9 77: (ns/day) (hour/ns) -77: Performance: 125.045 0.192 +77: Performance: 39.475 0.608 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -77: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (85 ms) -77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (85 ms total) +77: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (217 ms) +77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (217 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 1 test from 1 test suite ran. (108 ms total) +77: [==========] 1 test from 1 test suite ran. (257 ms total) 77: [ PASSED ] 1 test. -77/87 Test #77: MdrunCoordinationBasicTests1Rank .......... Passed 0.12 sec +77/87 Test #77: MdrunCoordinationBasicTests1Rank .......... Passed 0.27 sec test 78 Start 78: MdrunCoordinationBasicTests2Ranks @@ -75777,18 +76000,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 3.2%. -78: The balanceable part of the MD step is 49%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.6%. +78: Average load imbalance: 2.9%. +78: The balanceable part of the MD step is 52%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.5%. 78: 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.027 0.014 199.5 +78: Time: 0.038 0.019 199.4 78: (ns/day) (hour/ns) -78: Performance: 108.638 0.221 +78: Performance: 76.618 0.313 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -75839,19 +76062,19 @@ 78: 78: Dynamic load balancing report: 78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 4.9%. -78: The balanceable part of the MD step is 51%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 2.5%. +78: Average load imbalance: 4.6%. +78: The balanceable part of the MD step is 50%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 2.3%. 78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 65 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.018 0.009 198.8 +78: Time: 0.058 0.031 187.1 78: (ns/day) (hour/ns) -78: Performance: 165.587 0.145 +78: Performance: 47.155 0.509 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -75916,20 +76139,19 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 4.8%. -78: The balanceable part of the MD step is 43%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 2.1%. -78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: DLB was off during the run due to low measured imbalance. +78: Average load imbalance: 4.3%. +78: The balanceable part of the MD step is 44%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.9%. 78: 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 50 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.016 0.008 199.3 +78: Time: 1.046 0.523 200.0 78: (ns/day) (hour/ns) -78: Performance: 187.204 0.128 +78: Performance: 2.808 8.547 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -75991,18 +76213,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 3.1%. -78: The balanceable part of the MD step is 45%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.4%. +78: Average load imbalance: 2.4%. +78: The balanceable part of the MD step is 41%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.0%. 78: 78: -78: NOTE: 49 % of the run time was spent communicating energies, +78: NOTE: 50 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.029 0.014 199.4 +78: Time: 0.225 0.112 199.9 78: (ns/day) (hour/ns) -78: Performance: 102.615 0.234 +78: Performance: 13.065 1.837 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: @@ -76064,19 +76286,19 @@ 78: 78: Dynamic load balancing report: 78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 6.0%. -78: The balanceable part of the MD step is 42%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 2.5%. +78: Average load imbalance: 7.1%. +78: The balanceable part of the MD step is 39%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 2.8%. 78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: 78: -78: NOTE: 49 % of the run time was spent communicating energies, +78: NOTE: 50 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.047 0.024 199.7 +78: Time: 0.035 0.018 199.3 78: (ns/day) (hour/ns) -78: Performance: 62.311 0.385 +78: Performance: 82.622 0.290 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: @@ -76138,27 +76360,27 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 3.4%. -78: The balanceable part of the MD step is 42%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.4%. +78: Average load imbalance: 1.0%. +78: The balanceable part of the MD step is 41%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.4%. 78: 78: -78: NOTE: 49 % of the run time was spent communicating energies, +78: NOTE: 50 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.047 0.024 199.7 +78: Time: 0.215 0.108 199.9 78: (ns/day) (hour/ns) -78: Performance: 62.462 0.384 +78: Performance: 13.651 1.758 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -78: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (138 ms) -78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (138 ms total) +78: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1160 ms) +78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (1160 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (158 ms total) +78: [==========] 1 test from 1 test suite ran. (1193 ms total) 78: [ PASSED ] 1 test. -78/87 Test #78: MdrunCoordinationBasicTests2Ranks ......... Passed 0.17 sec +78/87 Test #78: MdrunCoordinationBasicTests2Ranks ......... Passed 1.22 sec test 79 Start 79: MdrunCoordinationCouplingTests1Rank @@ -76214,9 +76436,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.8 +79: Time: 0.041 0.041 99.9 79: (ns/day) (hour/ns) -79: Performance: 110.209 0.218 +79: Performance: 36.058 0.666 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -76262,9 +76484,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.151 0.151 100.0 79: (ns/day) (hour/ns) -79: Performance: 187.326 0.128 +79: Performance: 9.701 2.474 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -76320,9 +76542,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.007 0.007 99.7 +79: Time: 0.168 0.169 100.0 79: (ns/day) (hour/ns) -79: Performance: 203.447 0.118 +79: Performance: 8.716 2.753 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -76379,9 +76601,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.455 0.455 100.0 79: (ns/day) (hour/ns) -79: Performance: 60.596 0.396 +79: Performance: 3.230 7.431 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: @@ -76438,9 +76660,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.8 +79: Time: 0.171 0.171 100.0 79: (ns/day) (hour/ns) -79: Performance: 62.336 0.385 +79: Performance: 8.598 2.792 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: @@ -76497,12 +76719,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.040 0.040 99.9 79: (ns/day) (hour/ns) -79: Performance: 61.444 0.391 +79: Performance: 37.040 0.648 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (144 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1177 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -76557,9 +76779,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.021 0.021 99.8 79: (ns/day) (hour/ns) -79: Performance: 97.974 0.245 +79: Performance: 71.189 0.337 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -76613,9 +76835,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.011 0.011 99.7 79: (ns/day) (hour/ns) -79: Performance: 94.193 0.255 +79: Performance: 130.094 0.184 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -76671,9 +76893,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.9 +79: Time: 0.020 0.020 99.8 79: (ns/day) (hour/ns) -79: Performance: 68.459 0.351 +79: Performance: 73.900 0.325 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -76730,9 +76952,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.9 +79: Time: 0.051 0.051 99.9 79: (ns/day) (hour/ns) -79: Performance: 59.246 0.405 +79: Performance: 28.531 0.841 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: @@ -76789,9 +77011,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.9 +79: Time: 0.036 0.036 99.9 79: (ns/day) (hour/ns) -79: Performance: 49.310 0.487 +79: Performance: 40.765 0.589 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: @@ -76848,12 +77070,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.026 0.026 99.9 +79: Time: 0.035 0.035 99.9 79: (ns/day) (hour/ns) -79: Performance: 56.055 0.428 +79: Performance: 42.187 0.569 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (155 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (247 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -76900,9 +77122,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.028 0.028 99.9 79: (ns/day) (hour/ns) -79: Performance: 96.843 0.248 +79: Performance: 52.405 0.458 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -76948,9 +77170,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.013 0.013 99.8 79: (ns/day) (hour/ns) -79: Performance: 89.850 0.267 +79: Performance: 109.263 0.220 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -76998,9 +77220,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.017 0.017 99.8 +79: Time: 0.026 0.026 99.8 79: (ns/day) (hour/ns) -79: Performance: 84.332 0.285 +79: Performance: 57.190 0.420 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -77049,9 +77271,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.028 0.028 99.9 +79: Time: 0.016 0.016 99.8 79: (ns/day) (hour/ns) -79: Performance: 52.139 0.460 +79: Performance: 91.214 0.263 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: @@ -77100,9 +77322,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.026 0.026 99.9 +79: Time: 0.021 0.021 99.8 79: (ns/day) (hour/ns) -79: Performance: 55.585 0.432 +79: Performance: 70.273 0.342 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: @@ -77151,12 +77373,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.028 0.028 99.9 +79: Time: 0.025 0.025 99.8 79: (ns/day) (hour/ns) -79: Performance: 53.215 0.451 +79: Performance: 59.341 0.404 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (153 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (175 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -77203,9 +77425,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.011 0.011 99.6 79: (ns/day) (hour/ns) -79: Performance: 92.913 0.258 +79: Performance: 134.247 0.179 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -77251,9 +77473,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.007 0.007 98.7 79: (ns/day) (hour/ns) -79: Performance: 96.428 0.249 +79: Performance: 204.386 0.117 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -77301,9 +77523,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.019 0.019 99.9 +79: Time: 0.014 0.014 99.8 79: (ns/day) (hour/ns) -79: Performance: 78.228 0.307 +79: Performance: 102.426 0.234 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -77352,9 +77574,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.8 +79: Time: 0.022 0.022 99.8 79: (ns/day) (hour/ns) -79: Performance: 54.929 0.437 +79: Performance: 67.176 0.357 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: @@ -77403,9 +77625,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.026 0.026 99.8 +79: Time: 0.021 0.021 99.8 79: (ns/day) (hour/ns) -79: Performance: 55.831 0.430 +79: Performance: 69.816 0.344 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: @@ -77454,9 +77676,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.026 0.026 99.9 +79: Time: 0.020 0.020 99.9 79: (ns/day) (hour/ns) -79: Performance: 55.762 0.430 +79: Performance: 72.919 0.329 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (154 ms) @@ -77502,9 +77724,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.016 0.016 99.9 79: (ns/day) (hour/ns) -79: Performance: 94.897 0.253 +79: Performance: 90.113 0.266 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -77546,9 +77768,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.9 +79: Time: 0.010 0.010 99.8 79: (ns/day) (hour/ns) -79: Performance: 98.644 0.243 +79: Performance: 151.948 0.158 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -77600,9 +77822,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.020 0.020 99.9 +79: Time: 0.017 0.017 99.8 79: (ns/day) (hour/ns) -79: Performance: 74.091 0.324 +79: Performance: 86.644 0.277 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -77655,9 +77877,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.130 0.130 100.0 +79: Time: 0.016 0.016 99.8 79: (ns/day) (hour/ns) -79: Performance: 11.305 2.123 +79: Performance: 89.576 0.268 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: @@ -77710,9 +77932,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.9 +79: Time: 0.021 0.022 99.8 79: (ns/day) (hour/ns) -79: Performance: 58.635 0.409 +79: Performance: 68.292 0.351 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: @@ -77765,12 +77987,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.9 +79: Time: 0.020 0.020 99.8 79: (ns/day) (hour/ns) -79: Performance: 54.635 0.439 +79: Performance: 73.605 0.326 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (255 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (157 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -77823,7 +78045,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.015 0.015 99.8 79: (ns/day) (hour/ns) -79: Performance: 96.997 0.247 +79: Performance: 95.725 0.251 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -77873,9 +78095,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.011 0.011 99.6 79: (ns/day) (hour/ns) -79: Performance: 97.866 0.245 +79: Performance: 137.271 0.175 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -77927,9 +78149,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.017 0.017 99.9 +79: Time: 0.015 0.015 99.7 79: (ns/day) (hour/ns) -79: Performance: 84.203 0.285 +79: Performance: 99.783 0.241 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -77982,9 +78204,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.023 0.023 99.8 79: (ns/day) (hour/ns) -79: Performance: 61.126 0.393 +79: Performance: 62.561 0.384 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: @@ -78037,9 +78259,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.8 +79: Time: 0.024 0.024 99.8 79: (ns/day) (hour/ns) -79: Performance: 62.737 0.383 +79: Performance: 61.843 0.388 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: @@ -78092,12 +78314,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.022 0.022 99.8 79: (ns/day) (hour/ns) -79: Performance: 62.043 0.387 +79: Performance: 65.860 0.364 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (173 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (170 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -78140,9 +78362,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.016 0.016 99.7 79: (ns/day) (hour/ns) -79: Performance: 89.420 0.268 +79: Performance: 92.798 0.259 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78184,9 +78406,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.7 +79: Time: 0.015 0.015 99.8 79: (ns/day) (hour/ns) -79: Performance: 103.824 0.231 +79: Performance: 97.502 0.246 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78230,9 +78452,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.9 +79: Time: 0.018 0.018 99.8 79: (ns/day) (hour/ns) -79: Performance: 82.392 0.291 +79: Performance: 81.497 0.294 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78277,9 +78499,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.022 0.022 99.8 79: (ns/day) (hour/ns) -79: Performance: 60.839 0.394 +79: Performance: 66.904 0.359 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: @@ -78324,9 +78546,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.112 0.112 100.0 79: (ns/day) (hour/ns) -79: Performance: 60.334 0.398 +79: Performance: 13.093 1.833 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: @@ -78371,12 +78593,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.040 0.040 99.9 79: (ns/day) (hour/ns) -79: Performance: 59.990 0.400 +79: Performance: 37.128 0.646 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (174 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (292 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -78419,9 +78641,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.018 0.018 99.8 79: (ns/day) (hour/ns) -79: Performance: 99.738 0.241 +79: Performance: 79.721 0.301 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78462,10 +78684,13 @@ 79: 79: Writing final coordinates. 79: +79: NOTE: 14 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.029 0.029 99.9 79: (ns/day) (hour/ns) -79: Performance: 92.003 0.261 +79: Performance: 50.540 0.475 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78509,9 +78734,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.8 +79: Time: 0.023 0.023 99.8 79: (ns/day) (hour/ns) -79: Performance: 83.436 0.288 +79: Performance: 62.793 0.382 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78556,9 +78781,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.021 0.021 99.8 79: (ns/day) (hour/ns) -79: Performance: 61.692 0.389 +79: Performance: 70.533 0.340 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: @@ -78603,9 +78828,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.022 0.022 99.8 79: (ns/day) (hour/ns) -79: Performance: 61.158 0.392 +79: Performance: 65.763 0.365 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: @@ -78650,12 +78875,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.7 +79: Time: 0.016 0.016 99.8 79: (ns/day) (hour/ns) -79: Performance: 63.375 0.379 +79: Performance: 92.453 0.260 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (173 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (207 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -78703,9 +78928,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.015 0.015 99.8 79: (ns/day) (hour/ns) -79: Performance: 93.741 0.256 +79: Performance: 99.820 0.240 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78752,9 +78977,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.013 0.013 99.8 79: (ns/day) (hour/ns) -79: Performance: 99.948 0.240 +79: Performance: 113.994 0.211 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78813,7 +79038,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.018 0.018 99.8 79: (ns/day) (hour/ns) -79: Performance: 81.650 0.294 +79: Performance: 83.002 0.289 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78871,9 +79096,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.023 0.023 99.9 79: (ns/day) (hour/ns) -79: Performance: 61.937 0.387 +79: Performance: 63.835 0.376 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: @@ -78931,9 +79156,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.9 +79: Time: 0.024 0.024 99.9 79: (ns/day) (hour/ns) -79: Performance: 63.441 0.378 +79: Performance: 61.248 0.392 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: @@ -78991,12 +79216,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.8 +79: Time: 0.018 0.018 99.8 79: (ns/day) (hour/ns) -79: Performance: 62.768 0.382 +79: Performance: 81.001 0.296 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (174 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (173 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -79054,7 +79279,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.015 0.015 99.8 79: (ns/day) (hour/ns) -79: Performance: 95.657 0.251 +79: Performance: 95.679 0.251 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79109,9 +79334,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.5 +79: Time: 0.008 0.008 99.6 79: (ns/day) (hour/ns) -79: Performance: 98.940 0.243 +79: Performance: 175.126 0.137 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79168,9 +79393,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.019 0.019 99.8 +79: Time: 0.011 0.011 99.8 79: (ns/day) (hour/ns) -79: Performance: 77.504 0.310 +79: Performance: 133.708 0.179 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79228,9 +79453,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.8 +79: Time: 0.022 0.022 99.8 79: (ns/day) (hour/ns) -79: Performance: 62.713 0.383 +79: Performance: 66.467 0.361 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: @@ -79288,9 +79513,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.8 +79: Time: 0.022 0.022 99.8 79: (ns/day) (hour/ns) -79: Performance: 63.974 0.375 +79: Performance: 65.320 0.367 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: @@ -79348,12 +79573,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.8 +79: Time: 0.017 0.017 99.8 79: (ns/day) (hour/ns) -79: Performance: 62.213 0.386 +79: Performance: 86.878 0.276 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (170 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (169 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -79401,9 +79626,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.8 +79: Time: 0.016 0.016 99.8 79: (ns/day) (hour/ns) -79: Performance: 103.151 0.233 +79: Performance: 93.317 0.257 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79450,9 +79675,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.009 0.009 99.8 79: (ns/day) (hour/ns) -79: Performance: 90.546 0.265 +79: Performance: 159.300 0.151 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79501,9 +79726,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.019 0.019 99.8 +79: Time: 0.013 0.013 99.8 79: (ns/day) (hour/ns) -79: Performance: 76.391 0.314 +79: Performance: 113.417 0.212 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79553,9 +79778,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.026 0.026 99.8 +79: Time: 0.022 0.022 99.9 79: (ns/day) (hour/ns) -79: Performance: 56.815 0.422 +79: Performance: 67.145 0.357 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: @@ -79605,9 +79830,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.8 +79: Time: 0.027 0.027 99.9 79: (ns/day) (hour/ns) -79: Performance: 54.226 0.443 +79: Performance: 53.952 0.445 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: @@ -79657,12 +79882,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.8 +79: Time: 0.023 0.023 99.9 79: (ns/day) (hour/ns) -79: Performance: 54.756 0.438 +79: Performance: 63.280 0.379 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (153 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (154 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -79710,9 +79935,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.8 +79: Time: 0.018 0.018 99.8 79: (ns/day) (hour/ns) -79: Performance: 101.714 0.236 +79: Performance: 79.942 0.300 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79759,9 +79984,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.014 0.014 99.7 79: (ns/day) (hour/ns) -79: Performance: 95.522 0.251 +79: Performance: 106.259 0.226 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79810,9 +80035,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.019 0.019 99.8 +79: Time: 0.008 0.008 99.7 79: (ns/day) (hour/ns) -79: Performance: 78.684 0.305 +79: Performance: 190.312 0.126 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79862,9 +80087,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.7 +79: Time: 0.022 0.022 99.8 79: (ns/day) (hour/ns) -79: Performance: 62.692 0.383 +79: Performance: 68.038 0.353 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: @@ -79914,9 +80139,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.8 +79: Time: 0.024 0.025 99.8 79: (ns/day) (hour/ns) -79: Performance: 63.107 0.380 +79: Performance: 59.913 0.401 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: @@ -79966,9 +80191,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.8 +79: Time: 0.024 0.024 99.9 79: (ns/day) (hour/ns) -79: Performance: 62.076 0.387 +79: Performance: 62.191 0.386 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (174 ms) @@ -80014,9 +80239,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.9 +79: Time: 0.017 0.017 99.8 79: (ns/day) (hour/ns) -79: Performance: 98.886 0.243 +79: Performance: 87.610 0.274 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80060,7 +80285,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.016 0.016 99.8 79: (ns/day) (hour/ns) -79: Performance: 94.386 0.254 +79: Performance: 91.731 0.262 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80112,9 +80337,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.9 +79: Time: 0.017 0.017 99.8 79: (ns/day) (hour/ns) -79: Performance: 79.895 0.300 +79: Performance: 86.938 0.276 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80167,9 +80392,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.9 +79: Time: 0.023 0.023 99.9 79: (ns/day) (hour/ns) -79: Performance: 53.954 0.445 +79: Performance: 64.523 0.372 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: @@ -80222,9 +80447,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.9 +79: Time: 0.020 0.020 99.9 79: (ns/day) (hour/ns) -79: Performance: 50.595 0.474 +79: Performance: 74.808 0.321 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: @@ -80279,10 +80504,10 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.025 0.025 99.9 79: (ns/day) (hour/ns) -79: Performance: 57.805 0.415 +79: Performance: 59.261 0.405 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (153 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (154 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -80335,7 +80560,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.015 0.015 99.8 79: (ns/day) (hour/ns) -79: Performance: 97.068 0.247 +79: Performance: 95.651 0.251 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80385,9 +80610,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.008 0.008 99.8 79: (ns/day) (hour/ns) -79: Performance: 100.268 0.239 +79: Performance: 186.487 0.129 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80439,9 +80664,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.8 +79: Time: 0.013 0.013 99.9 79: (ns/day) (hour/ns) -79: Performance: 82.609 0.291 +79: Performance: 115.162 0.208 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80494,9 +80719,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.8 +79: Time: 0.023 0.023 99.9 79: (ns/day) (hour/ns) -79: Performance: 61.041 0.393 +79: Performance: 63.683 0.377 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: @@ -80549,9 +80774,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.022 0.022 99.9 79: (ns/day) (hour/ns) -79: Performance: 61.435 0.391 +79: Performance: 66.421 0.361 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: @@ -80604,9 +80829,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.6 +79: Time: 0.021 0.021 99.9 79: (ns/day) (hour/ns) -79: Performance: 63.126 0.380 +79: Performance: 68.335 0.351 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (173 ms) @@ -80652,9 +80877,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.016 0.016 99.9 79: (ns/day) (hour/ns) -79: Performance: 92.071 0.261 +79: Performance: 92.312 0.260 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80696,9 +80921,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.9 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 92.604 0.259 +79: Performance: 217.566 0.110 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80742,9 +80967,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.019 0.019 99.9 +79: Time: 0.015 0.015 99.8 79: (ns/day) (hour/ns) -79: Performance: 77.773 0.309 +79: Performance: 96.525 0.249 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80789,9 +81014,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.019 0.019 99.8 79: (ns/day) (hour/ns) -79: Performance: 61.671 0.389 +79: Performance: 79.088 0.303 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: @@ -80836,9 +81061,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.020 0.020 99.8 79: (ns/day) (hour/ns) -79: Performance: 60.292 0.398 +79: Performance: 73.427 0.327 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: @@ -80885,7 +81110,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.024 0.024 99.9 79: (ns/day) (hour/ns) -79: Performance: 62.294 0.385 +79: Performance: 61.665 0.389 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (170 ms) @@ -80931,9 +81156,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.9 +79: Time: 0.018 0.018 99.8 79: (ns/day) (hour/ns) -79: Performance: 92.553 0.259 +79: Performance: 81.848 0.293 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80975,9 +81200,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.219 0.219 100.0 79: (ns/day) (hour/ns) -79: Performance: 94.395 0.254 +79: Performance: 6.710 3.577 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81021,9 +81246,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.017 0.017 99.9 +79: Time: 0.312 0.312 100.0 79: (ns/day) (hour/ns) -79: Performance: 84.662 0.283 +79: Performance: 4.703 5.103 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81068,9 +81293,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.9 +79: Time: 0.012 0.012 99.8 79: (ns/day) (hour/ns) -79: Performance: 63.283 0.379 +79: Performance: 122.567 0.196 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: @@ -81115,9 +81340,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.9 +79: Time: 0.020 0.020 99.8 79: (ns/day) (hour/ns) -79: Performance: 62.826 0.382 +79: Performance: 74.851 0.321 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: @@ -81162,12 +81387,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.009 0.009 99.8 79: (ns/day) (hour/ns) -79: Performance: 61.911 0.388 +79: Performance: 162.918 0.147 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (174 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (636 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -81214,9 +81439,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.9 +79: Time: 0.017 0.017 99.9 79: (ns/day) (hour/ns) -79: Performance: 95.693 0.251 +79: Performance: 86.148 0.279 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81262,9 +81487,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.9 +79: Time: 0.011 0.011 99.8 79: (ns/day) (hour/ns) -79: Performance: 96.505 0.249 +79: Performance: 128.724 0.186 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81320,9 +81545,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.9 +79: Time: 0.023 0.023 99.9 79: (ns/day) (hour/ns) -79: Performance: 79.649 0.301 +79: Performance: 64.127 0.374 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81381,7 +81606,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.029 0.029 99.9 79: (ns/day) (hour/ns) -79: Performance: 50.677 0.474 +79: Performance: 51.394 0.467 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 79: @@ -81438,9 +81663,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.9 +79: Time: 0.031 0.031 99.9 79: (ns/day) (hour/ns) -79: Performance: 46.361 0.518 +79: Performance: 48.076 0.499 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 79: @@ -81497,12 +81722,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.9 +79: Time: 0.565 0.565 100.0 79: (ns/day) (hour/ns) -79: Performance: 48.908 0.491 +79: Performance: 2.598 9.239 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (194 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (740 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -81557,9 +81782,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.9 +79: Time: 0.045 0.045 99.9 79: (ns/day) (hour/ns) -79: Performance: 71.222 0.337 +79: Performance: 32.534 0.738 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81613,9 +81838,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.9 +79: Time: 0.012 0.012 99.9 79: (ns/day) (hour/ns) -79: Performance: 68.975 0.348 +79: Performance: 125.282 0.192 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81671,9 +81896,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.026 0.026 99.9 +79: Time: 0.029 0.029 99.9 79: (ns/day) (hour/ns) -79: Performance: 56.433 0.425 +79: Performance: 50.001 0.480 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81730,9 +81955,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.033 0.033 99.9 +79: Time: 0.241 0.241 100.0 79: (ns/day) (hour/ns) -79: Performance: 45.077 0.532 +79: Performance: 6.099 3.935 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 79: @@ -81789,9 +82014,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.034 0.034 99.9 +79: Time: 0.015 0.015 99.8 79: (ns/day) (hour/ns) -79: Performance: 43.337 0.554 +79: Performance: 97.209 0.247 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 79: @@ -81848,12 +82073,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.033 0.033 99.9 +79: Time: 0.035 0.035 99.9 79: (ns/day) (hour/ns) -79: Performance: 44.085 0.544 +79: Performance: 41.934 0.572 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (189 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (437 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -81900,9 +82125,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.022 0.022 99.9 +79: Time: 0.029 0.029 99.9 79: (ns/day) (hour/ns) -79: Performance: 66.118 0.363 +79: Performance: 50.731 0.473 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81948,9 +82173,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.9 +79: Time: 0.018 0.018 99.8 79: (ns/day) (hour/ns) -79: Performance: 71.350 0.336 +79: Performance: 81.526 0.294 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81998,9 +82223,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.9 +79: Time: 0.011 0.011 99.8 79: (ns/day) (hour/ns) -79: Performance: 58.047 0.413 +79: Performance: 134.929 0.178 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82049,9 +82274,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.034 0.034 99.9 +79: Time: 0.017 0.017 99.8 79: (ns/day) (hour/ns) -79: Performance: 43.512 0.552 +79: Performance: 84.112 0.285 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 79: @@ -82100,9 +82325,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.033 0.033 99.9 +79: Time: 0.014 0.014 99.8 79: (ns/day) (hour/ns) -79: Performance: 44.646 0.538 +79: Performance: 107.579 0.223 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 79: @@ -82151,12 +82376,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.034 0.034 99.9 +79: Time: 0.033 0.033 99.9 79: (ns/day) (hour/ns) -79: Performance: 43.309 0.554 +79: Performance: 43.884 0.547 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (189 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (166 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -82199,9 +82424,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.022 0.022 99.9 +79: Time: 0.021 0.021 99.8 79: (ns/day) (hour/ns) -79: Performance: 67.992 0.353 +79: Performance: 70.074 0.342 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82243,9 +82468,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.007 0.007 99.7 79: (ns/day) (hour/ns) -79: Performance: 96.064 0.250 +79: Performance: 198.415 0.121 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82297,9 +82522,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.8 +79: Time: 0.020 0.020 99.8 79: (ns/day) (hour/ns) -79: Performance: 82.676 0.290 +79: Performance: 73.924 0.325 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82352,9 +82577,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.8 +79: Time: 0.031 0.031 99.9 79: (ns/day) (hour/ns) -79: Performance: 48.701 0.493 +79: Performance: 47.296 0.507 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: @@ -82409,7 +82634,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.030 0.030 99.9 79: (ns/day) (hour/ns) -79: Performance: 49.530 0.485 +79: Performance: 48.257 0.497 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: @@ -82462,12 +82687,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.9 +79: Time: 0.030 0.030 99.9 79: (ns/day) (hour/ns) -79: Performance: 50.527 0.475 +79: Performance: 48.393 0.496 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (198 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (196 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -82518,9 +82743,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.022 0.022 99.8 +79: Time: 0.021 0.021 99.8 79: (ns/day) (hour/ns) -79: Performance: 68.127 0.352 +79: Performance: 69.445 0.346 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82570,9 +82795,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.020 0.020 99.8 +79: Time: 0.021 0.021 99.8 79: (ns/day) (hour/ns) -79: Performance: 71.691 0.335 +79: Performance: 69.990 0.343 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82624,9 +82849,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.8 +79: Time: 0.022 0.022 99.9 79: (ns/day) (hour/ns) -79: Performance: 58.000 0.414 +79: Performance: 67.400 0.356 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82679,9 +82904,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.031 0.031 99.8 +79: Time: 0.030 0.030 99.9 79: (ns/day) (hour/ns) -79: Performance: 47.913 0.501 +79: Performance: 49.454 0.485 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 79: @@ -82734,9 +82959,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.9 +79: Time: 0.207 0.207 100.0 79: (ns/day) (hour/ns) -79: Performance: 50.731 0.473 +79: Performance: 7.092 3.384 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 79: @@ -82789,12 +83014,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.031 0.031 99.9 +79: Time: 0.037 0.037 99.9 79: (ns/day) (hour/ns) -79: Performance: 47.490 0.505 +79: Performance: 39.893 0.602 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (205 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (400 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -82837,9 +83062,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.8 +79: Time: 0.042 0.042 99.9 79: (ns/day) (hour/ns) -79: Performance: 68.469 0.351 +79: Performance: 35.293 0.680 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82881,9 +83106,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.022 0.022 99.8 +79: Time: 0.034 0.034 99.9 79: (ns/day) (hour/ns) -79: Performance: 67.205 0.357 +79: Performance: 43.042 0.558 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82927,9 +83152,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.8 +79: Time: 0.032 0.032 99.8 79: (ns/day) (hour/ns) -79: Performance: 61.668 0.389 +79: Performance: 46.142 0.520 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82974,9 +83199,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.9 +79: Time: 0.026 0.026 99.9 79: (ns/day) (hour/ns) -79: Performance: 49.103 0.489 +79: Performance: 57.005 0.421 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: @@ -83021,9 +83246,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.9 +79: Time: 0.037 0.037 99.9 79: (ns/day) (hour/ns) -79: Performance: 49.495 0.485 +79: Performance: 39.836 0.602 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: @@ -83068,12 +83293,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.8 +79: Time: 0.033 0.033 99.9 79: (ns/day) (hour/ns) -79: Performance: 50.396 0.476 +79: Performance: 44.054 0.545 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (206 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (322 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -83115,10 +83340,13 @@ 79: 79: Writing final coordinates. 79: +79: NOTE: 20 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.8 +79: Time: 0.021 0.021 99.7 79: (ns/day) (hour/ns) -79: Performance: 71.376 0.336 +79: Performance: 71.444 0.336 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83160,9 +83388,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.022 0.022 99.7 +79: Time: 0.014 0.014 99.8 79: (ns/day) (hour/ns) -79: Performance: 67.442 0.356 +79: Performance: 103.231 0.232 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83214,9 +83442,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.8 +79: Time: 0.022 0.022 99.8 79: (ns/day) (hour/ns) -79: Performance: 62.338 0.385 +79: Performance: 66.397 0.361 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83269,9 +83497,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.9 +79: Time: 0.026 0.026 99.9 79: (ns/day) (hour/ns) -79: Performance: 50.018 0.480 +79: Performance: 56.490 0.425 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: @@ -83326,7 +83554,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.030 0.030 99.9 79: (ns/day) (hour/ns) -79: Performance: 49.239 0.487 +79: Performance: 49.116 0.489 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: @@ -83379,9 +83607,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.9 +79: Time: 0.030 0.030 99.8 79: (ns/day) (hour/ns) -79: Performance: 50.034 0.480 +79: Performance: 49.310 0.487 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (209 ms) @@ -83433,9 +83661,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.022 0.022 99.8 +79: Time: 0.021 0.021 99.8 79: (ns/day) (hour/ns) -79: Performance: 67.431 0.356 +79: Performance: 71.333 0.336 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83483,9 +83711,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.022 0.022 99.8 +79: Time: 0.021 0.021 99.8 79: (ns/day) (hour/ns) -79: Performance: 67.058 0.358 +79: Performance: 69.662 0.345 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83545,7 +83773,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.024 0.024 99.8 79: (ns/day) (hour/ns) -79: Performance: 60.262 0.398 +79: Performance: 61.023 0.393 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83604,9 +83832,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.033 0.033 99.9 +79: Time: 0.026 0.026 99.8 79: (ns/day) (hour/ns) -79: Performance: 44.186 0.543 +79: Performance: 55.892 0.429 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: @@ -83665,9 +83893,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.036 0.036 99.8 +79: Time: 0.026 0.026 99.9 79: (ns/day) (hour/ns) -79: Performance: 40.874 0.587 +79: Performance: 57.402 0.418 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: @@ -83726,12 +83954,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.037 0.037 99.9 +79: Time: 0.023 0.023 99.8 79: (ns/day) (hour/ns) -79: Performance: 40.123 0.598 +79: Performance: 64.945 0.370 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (196 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (206 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -83774,9 +84002,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.8 +79: Time: 0.132 0.132 100.0 79: (ns/day) (hour/ns) -79: Performance: 70.469 0.341 +79: Performance: 11.138 2.155 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83818,9 +84046,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.8 +79: Time: 0.022 0.022 99.9 79: (ns/day) (hour/ns) -79: Performance: 68.685 0.349 +79: Performance: 65.672 0.365 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83864,9 +84092,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.026 0.026 99.9 +79: Time: 0.038 0.038 99.9 79: (ns/day) (hour/ns) -79: Performance: 56.859 0.422 +79: Performance: 38.559 0.622 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83911,9 +84139,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.9 +79: Time: 0.032 0.032 99.8 79: (ns/day) (hour/ns) -79: Performance: 48.973 0.490 +79: Performance: 46.189 0.520 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 79: @@ -83958,9 +84186,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.9 +79: Time: 0.049 0.049 99.9 79: (ns/day) (hour/ns) -79: Performance: 46.362 0.518 +79: Performance: 29.881 0.803 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 79: @@ -84005,18 +84233,18 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.9 +79: Time: 0.044 0.044 99.9 79: (ns/day) (hour/ns) -79: Performance: 50.371 0.476 +79: Performance: 33.701 0.712 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (205 ms) -79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4526 ms total) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (425 ms) +79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (7494 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 25 tests from 1 test suite ran. (4546 ms total) +79: [==========] 25 tests from 1 test suite ran. (7537 ms total) 79: [ PASSED ] 25 tests. -79/87 Test #79: MdrunCoordinationCouplingTests1Rank ....... Passed 4.56 sec +79/87 Test #79: MdrunCoordinationCouplingTests1Rank ....... Passed 7.57 sec test 80 Start 80: MdrunCoordinationCouplingTests2Ranks @@ -84077,18 +84305,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.8%. -80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: Average load imbalance: 3.2%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: 80: 80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.032 0.016 199.4 +80: Time: 0.030 0.015 199.3 80: (ns/day) (hour/ns) -80: Performance: 92.465 0.260 +80: Performance: 97.229 0.247 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84138,20 +84366,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 5.4%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.4%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.3%. +80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.5%. 80: 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 54 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 198.8 +80: Time: 0.031 0.015 199.4 80: (ns/day) (hour/ns) -80: Performance: 169.443 0.142 +80: Performance: 95.958 0.250 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84211,19 +84438,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 5.4%. -80: The balanceable part of the MD step is 31%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.7%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 6.5%. +80: The balanceable part of the MD step is 35%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.3%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.012 199.4 +80: Time: 0.017 0.009 199.0 80: (ns/day) (hour/ns) -80: Performance: 124.927 0.192 +80: Performance: 172.788 0.139 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84285,18 +84513,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.7%. -80: The balanceable part of the MD step is 34%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 4.4%. +80: The balanceable part of the MD step is 35%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.5%. 80: 80: 80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.013 199.5 +80: Time: 0.031 0.016 199.5 80: (ns/day) (hour/ns) -80: Performance: 115.722 0.207 +80: Performance: 93.344 0.257 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: @@ -84358,18 +84586,22 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. -80: The balanceable part of the MD step is 33%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Average load imbalance: 6.1%. +80: The balanceable part of the MD step is 1%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.1%. 80: 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 21 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: +80: NOTE: 40 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.6 +80: Time: 0.039 0.020 199.5 80: (ns/day) (hour/ns) -80: Performance: 61.909 0.388 +80: Performance: 74.612 0.322 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: @@ -84431,21 +84663,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.5%. -80: The balanceable part of the MD step is 34%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: Average load imbalance: 1.8%. +80: The balanceable part of the MD step is 40%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.023 199.7 +80: Time: 0.029 0.015 199.1 80: (ns/day) (hour/ns) -80: Performance: 62.604 0.383 +80: Performance: 100.938 0.238 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (141 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (873 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -84505,18 +84737,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.3%. -80: The balanceable part of the MD step is 50%, load imbalance is computed from this. +80: Average load imbalance: 2.2%. +80: The balanceable part of the MD step is 49%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.031 0.016 199.6 +80: Time: 0.116 0.058 199.7 80: (ns/day) (hour/ns) -80: Performance: 93.962 0.255 +80: Performance: 25.248 0.951 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84575,18 +84807,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.5%. -80: The balanceable part of the MD step is 42%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.5%. +80: Average load imbalance: 3.7%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.033 0.016 199.3 +80: Time: 0.016 0.008 198.4 80: (ns/day) (hour/ns) -80: Performance: 89.373 0.269 +80: Performance: 186.750 0.129 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84647,19 +84879,23 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 8.8%. -80: The balanceable part of the MD step is 40%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.5%. +80: Average load imbalance: 23.8%. +80: The balanceable part of the MD step is 16%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.8%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 32 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: +80: NOTE: 40 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.018 199.4 +80: Time: 0.221 0.111 199.9 80: (ns/day) (hour/ns) -80: Performance: 83.237 0.288 +80: Performance: 13.257 1.810 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84721,19 +84957,28 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 6.6%. -80: The balanceable part of the MD step is 39%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.6%. +80: Average load imbalance: 18.7%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 9.5%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: +80: NOTE: 9.5 % of the available CPU time was lost due to load imbalance +80: in the domain decomposition. +80: You can consider manually changing the decomposition (option -dd); +80: e.g. by using fewer domains along the box dimension in which there is +80: considerable inhomogeneity in the simulated system. +80: +80: NOTE: 15 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 43 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.6 +80: Time: 1.231 0.616 200.0 80: (ns/day) (hour/ns) -80: Performance: 63.943 0.375 +80: Performance: 2.386 10.059 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: @@ -84795,18 +85040,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.7%. -80: The balanceable part of the MD step is 41%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.5%. +80: Average load imbalance: 4.2%. +80: The balanceable part of the MD step is 40%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.7%. 80: 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 56 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 199.7 +80: Time: 0.031 0.016 199.4 80: (ns/day) (hour/ns) -80: Performance: 64.676 0.371 +80: Performance: 94.107 0.255 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: @@ -84868,21 +85113,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.5%. -80: The balanceable part of the MD step is 40%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Average load imbalance: 2.8%. +80: The balanceable part of the MD step is 41%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: 80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.023 199.6 +80: Time: 0.067 0.034 199.8 80: (ns/day) (hour/ns) -80: Performance: 62.550 0.384 +80: Performance: 43.545 0.551 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (178 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1659 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -84934,18 +85179,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.0%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Average load imbalance: 1.5%. +80: The balanceable part of the MD step is 45%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 54 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 199.3 +80: Time: 0.253 0.127 199.9 80: (ns/day) (hour/ns) -80: Performance: 96.709 0.248 +80: Performance: 11.587 2.071 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84996,18 +85241,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.0%. -80: The balanceable part of the MD step is 47%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: Average load imbalance: 4.1%. +80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.9%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 56 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 199.6 +80: Time: 0.190 0.113 168.7 80: (ns/day) (hour/ns) -80: Performance: 96.600 0.248 +80: Performance: 13.021 1.843 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85060,18 +85305,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.3%. +80: Average load imbalance: 4.0%. 80: The balanceable part of the MD step is 42%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Part of the total run time spent waiting due to load imbalance: 1.7%. 80: 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.044 0.022 199.5 +80: Time: 0.018 0.009 199.2 80: (ns/day) (hour/ns) -80: Performance: 66.434 0.361 +80: Performance: 162.504 0.148 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85125,18 +85370,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. -80: The balanceable part of the MD step is 40%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: Average load imbalance: 3.5%. +80: The balanceable part of the MD step is 41%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.051 0.026 199.7 +80: Time: 0.033 0.017 199.3 80: (ns/day) (hour/ns) -80: Performance: 57.490 0.417 +80: Performance: 88.572 0.271 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: @@ -85190,18 +85435,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.8%. +80: Average load imbalance: 3.2%. 80: The balanceable part of the MD step is 41%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.3%. +80: Part of the total run time spent waiting due to load imbalance: 1.3%. 80: 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.074 0.037 199.8 +80: Time: 0.031 0.016 199.2 80: (ns/day) (hour/ns) -80: Performance: 39.422 0.609 +80: Performance: 93.524 0.257 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: @@ -85255,21 +85500,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.8%. -80: The balanceable part of the MD step is 40%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.3%. +80: Average load imbalance: 4.5%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.9%. 80: 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 199.6 +80: Time: 0.033 0.016 199.6 80: (ns/day) (hour/ns) -80: Performance: 64.798 0.370 +80: Performance: 89.054 0.269 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (175 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (736 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -85321,18 +85566,22 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.1%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: Average load imbalance: 1.5%. +80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 22 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: +80: NOTE: 38 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.043 0.022 199.6 +80: Time: 0.032 0.016 199.5 80: (ns/day) (hour/ns) -80: Performance: 67.903 0.353 +80: Performance: 91.714 0.262 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85383,18 +85632,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.3%. +80: Average load imbalance: 2.6%. 80: The balanceable part of the MD step is 45%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 70 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 199.5 +80: Time: 0.051 0.051 99.2 80: (ns/day) (hour/ns) -80: Performance: 96.360 0.249 +80: Performance: 28.528 0.841 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85446,20 +85695,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 6.2%. -80: The balanceable part of the MD step is 37%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.3%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.7%. +80: The balanceable part of the MD step is 42%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.023 199.6 +80: Time: 0.014 0.007 198.9 80: (ns/day) (hour/ns) -80: Performance: 62.960 0.381 +80: Performance: 206.999 0.116 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85513,18 +85761,22 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 4.4%. -80: The balanceable part of the MD step is 39%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.7%. +80: Average load imbalance: 4.6%. +80: The balanceable part of the MD step is 2%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.1%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 33 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: +80: NOTE: 33 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.048 0.024 199.5 +80: Time: 0.049 0.025 199.7 80: (ns/day) (hour/ns) -80: Performance: 61.155 0.392 +80: Performance: 59.564 0.403 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: @@ -85578,18 +85830,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.2%. -80: The balanceable part of the MD step is 42%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: Average load imbalance: 4.4%. +80: The balanceable part of the MD step is 39%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.7%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 70 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.049 0.025 199.5 +80: Time: 0.071 0.036 199.5 80: (ns/day) (hour/ns) -80: Performance: 59.926 0.400 +80: Performance: 41.113 0.584 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: @@ -85642,23 +85894,22 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 7.0%. -80: The balanceable part of the MD step is 39%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.7%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.8%. +80: The balanceable part of the MD step is 38%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.5%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 62 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.6 +80: Time: 0.029 0.015 199.0 80: (ns/day) (hour/ns) -80: Performance: 64.377 0.373 +80: Performance: 101.210 0.237 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (176 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (461 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -85703,13 +85954,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 199.5 +80: Time: 0.030 0.015 199.4 80: (ns/day) (hour/ns) -80: Performance: 98.542 0.244 +80: Performance: 96.036 0.250 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85753,13 +86004,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 80 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.033 0.017 199.3 +80: Time: 0.043 0.022 199.2 80: (ns/day) (hour/ns) -80: Performance: 88.313 0.272 +80: Performance: 67.686 0.355 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85813,13 +86064,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.017 199.6 +80: Time: 0.021 0.010 199.3 80: (ns/day) (hour/ns) -80: Performance: 84.030 0.286 +80: Performance: 141.885 0.169 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85874,13 +86125,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 72 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.7 +80: Time: 0.044 0.042 104.5 80: (ns/day) (hour/ns) -80: Performance: 63.817 0.376 +80: Performance: 35.137 0.683 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: @@ -85939,9 +86190,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 199.7 +80: Time: 0.031 0.015 199.4 80: (ns/day) (hour/ns) -80: Performance: 64.589 0.372 +80: Performance: 95.725 0.251 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: @@ -85996,16 +86247,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.6 +80: Time: 0.838 0.419 199.9 80: (ns/day) (hour/ns) -80: Performance: 63.414 0.378 +80: Performance: 3.505 6.848 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (176 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1271 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -86058,13 +86309,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.015 199.4 +80: Time: 1.273 0.637 200.0 80: (ns/day) (hour/ns) -80: Performance: 99.958 0.240 +80: Performance: 2.307 10.403 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86116,13 +86367,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.015 199.5 +80: Time: 0.017 0.009 198.9 80: (ns/day) (hour/ns) -80: Performance: 100.258 0.239 +80: Performance: 169.205 0.142 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86176,13 +86427,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 58 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.036 0.018 199.3 +80: Time: 0.038 0.019 199.4 80: (ns/day) (hour/ns) -80: Performance: 81.711 0.294 +80: Performance: 76.886 0.312 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86237,13 +86488,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 68 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.6 +80: Time: 0.062 0.035 177.2 80: (ns/day) (hour/ns) -80: Performance: 62.053 0.387 +80: Performance: 41.785 0.574 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: @@ -86298,13 +86549,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.5 +80: Time: 0.039 0.020 199.5 80: (ns/day) (hour/ns) -80: Performance: 62.257 0.385 +80: Performance: 75.104 0.320 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: @@ -86359,16 +86610,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 199.6 +80: Time: 0.042 0.021 199.4 80: (ns/day) (hour/ns) -80: Performance: 64.797 0.370 +80: Performance: 70.255 0.342 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (175 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1614 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -86413,13 +86664,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 60 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.015 199.4 +80: Time: 0.053 0.027 198.6 80: (ns/day) (hour/ns) -80: Performance: 99.519 0.241 +80: Performance: 54.817 0.438 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86463,13 +86714,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 65 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.015 199.5 +80: Time: 0.030 0.015 199.4 80: (ns/day) (hour/ns) -80: Performance: 100.253 0.239 +80: Performance: 97.539 0.246 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86515,13 +86766,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 70 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.036 0.018 199.6 +80: Time: 0.066 0.043 153.6 80: (ns/day) (hour/ns) -80: Performance: 82.275 0.292 +80: Performance: 34.245 0.701 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86568,13 +86819,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.6 +80: Time: 0.036 0.018 199.3 80: (ns/day) (hour/ns) -80: Performance: 64.190 0.374 +80: Performance: 81.451 0.295 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: @@ -86621,13 +86872,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 69 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.048 0.024 199.6 +80: Time: 0.066 0.049 134.9 80: (ns/day) (hour/ns) -80: Performance: 61.412 0.391 +80: Performance: 29.944 0.801 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: @@ -86674,16 +86925,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.6 +80: Time: 0.282 0.141 199.9 80: (ns/day) (hour/ns) -80: Performance: 63.692 0.377 +80: Performance: 10.418 2.304 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (176 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1190 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -86728,13 +86979,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 51 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 199.4 +80: Time: 0.214 0.107 199.9 80: (ns/day) (hour/ns) -80: Performance: 103.687 0.231 +80: Performance: 13.716 1.750 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86782,9 +87033,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 199.5 +80: Time: 0.033 0.017 199.5 80: (ns/day) (hour/ns) -80: Performance: 102.833 0.233 +80: Performance: 88.935 0.270 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86830,13 +87081,17 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 12 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: +80: NOTE: 58 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.111 0.056 199.8 +80: Time: 0.576 0.298 193.3 80: (ns/day) (hour/ns) -80: Performance: 26.417 0.909 +80: Performance: 4.933 4.865 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86883,13 +87138,17 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 18 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: 80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 199.6 +80: Time: 0.039 0.020 199.2 80: (ns/day) (hour/ns) -80: Performance: 64.859 0.370 +80: Performance: 75.093 0.320 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: @@ -86936,13 +87195,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 59 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 199.6 +80: Time: 0.029 0.015 199.1 80: (ns/day) (hour/ns) -80: Performance: 65.119 0.369 +80: Performance: 99.490 0.241 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: @@ -86989,16 +87248,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 51 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.6 +80: Time: 0.030 0.015 199.1 80: (ns/day) (hour/ns) -80: Performance: 63.820 0.376 +80: Performance: 99.117 0.242 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (213 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (947 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -87052,9 +87311,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.014 199.2 +80: Time: 0.035 0.018 199.4 80: (ns/day) (hour/ns) -80: Performance: 101.865 0.236 +80: Performance: 82.931 0.289 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87103,13 +87362,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.015 199.4 +80: Time: 0.019 0.010 199.2 80: (ns/day) (hour/ns) -80: Performance: 101.257 0.237 +80: Performance: 153.759 0.156 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87168,13 +87427,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.034 0.017 199.6 +80: Time: 0.018 0.009 199.3 80: (ns/day) (hour/ns) -80: Performance: 85.455 0.281 +80: Performance: 165.022 0.145 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87234,13 +87493,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.048 0.024 199.6 +80: Time: 0.175 0.088 199.9 80: (ns/day) (hour/ns) -80: Performance: 61.042 0.393 +80: Performance: 16.767 1.431 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: @@ -87300,13 +87559,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 51 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.023 199.6 +80: Time: 0.039 0.019 199.6 80: (ns/day) (hour/ns) -80: Performance: 62.554 0.384 +80: Performance: 75.396 0.318 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: @@ -87366,16 +87625,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.7 +80: Time: 0.829 0.415 200.0 80: (ns/day) (hour/ns) -80: Performance: 64.005 0.375 +80: Performance: 3.541 6.777 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (175 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1776 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -87433,13 +87692,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 199.5 +80: Time: 0.033 0.016 199.4 80: (ns/day) (hour/ns) -80: Performance: 97.634 0.246 +80: Performance: 89.027 0.270 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87496,13 +87755,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 54 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.014 199.4 +80: Time: 0.030 0.015 199.0 80: (ns/day) (hour/ns) -80: Performance: 102.233 0.235 +80: Performance: 96.194 0.249 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87561,13 +87820,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 54 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.034 0.017 199.5 +80: Time: 0.030 0.015 199.4 80: (ns/day) (hour/ns) -80: Performance: 87.425 0.275 +80: Performance: 97.793 0.245 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87627,13 +87886,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.7 +80: Time: 0.032 0.016 199.5 80: (ns/day) (hour/ns) -80: Performance: 64.080 0.375 +80: Performance: 92.273 0.260 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: @@ -87693,13 +87952,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 76 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.058 0.029 199.7 +80: Time: 0.050 0.041 122.2 80: (ns/day) (hour/ns) -80: Performance: 50.361 0.477 +80: Performance: 35.874 0.669 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: @@ -87759,16 +88018,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 58 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.059 0.030 199.6 +80: Time: 0.030 0.015 198.6 80: (ns/day) (hour/ns) -80: Performance: 49.689 0.483 +80: Performance: 97.729 0.246 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (197 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (713 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -87818,13 +88077,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.012 199.2 +80: Time: 0.035 0.018 199.5 80: (ns/day) (hour/ns) -80: Performance: 125.015 0.192 +80: Performance: 83.674 0.287 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87873,13 +88132,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 55 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 198.9 +80: Time: 0.030 0.015 199.2 80: (ns/day) (hour/ns) -80: Performance: 191.050 0.126 +80: Performance: 97.526 0.246 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87930,13 +88189,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 55 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.022 0.011 199.2 +80: Time: 0.030 0.015 199.2 80: (ns/day) (hour/ns) -80: Performance: 134.886 0.178 +80: Performance: 96.971 0.247 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87988,13 +88247,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.023 199.6 +80: Time: 0.991 0.495 200.0 80: (ns/day) (hour/ns) -80: Performance: 62.652 0.383 +80: Performance: 2.965 8.094 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: @@ -88050,9 +88309,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.044 0.022 199.4 +80: Time: 0.033 0.017 199.4 80: (ns/day) (hour/ns) -80: Performance: 66.526 0.361 +80: Performance: 88.767 0.270 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: @@ -88108,12 +88367,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.3 +80: Time: 0.022 0.011 199.2 80: (ns/day) (hour/ns) -80: Performance: 64.006 0.375 +80: Performance: 132.304 0.181 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (154 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (864 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -88163,13 +88422,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.014 199.3 +80: Time: 2.504 1.256 199.3 80: (ns/day) (hour/ns) -80: Performance: 107.518 0.223 +80: Performance: 1.169 20.526 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88218,13 +88477,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 59 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.015 199.2 +80: Time: 0.640 0.320 200.0 80: (ns/day) (hour/ns) -80: Performance: 99.465 0.241 +80: Performance: 4.589 5.230 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88275,13 +88534,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 58 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.017 199.6 +80: Time: 0.936 0.484 193.4 80: (ns/day) (hour/ns) -80: Performance: 84.276 0.285 +80: Performance: 3.036 7.906 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88337,9 +88596,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.3 +80: Time: 0.034 0.017 199.3 80: (ns/day) (hour/ns) -80: Performance: 63.102 0.380 +80: Performance: 86.760 0.277 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: @@ -88391,13 +88650,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 61 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.6 +80: Time: 0.031 0.016 198.7 80: (ns/day) (hour/ns) -80: Performance: 62.306 0.385 +80: Performance: 94.255 0.255 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: @@ -88453,12 +88712,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.048 0.024 199.7 +80: Time: 0.613 0.306 200.0 80: (ns/day) (hour/ns) -80: Performance: 61.745 0.389 +80: Performance: 4.795 5.005 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (175 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (4341 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -88503,13 +88762,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 199.6 +80: Time: 0.661 0.331 200.0 80: (ns/day) (hour/ns) -80: Performance: 96.777 0.248 +80: Performance: 4.441 5.404 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88553,13 +88812,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 51 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.031 0.016 199.7 +80: Time: 0.317 0.159 199.9 80: (ns/day) (hour/ns) -80: Performance: 93.277 0.257 +80: Performance: 9.253 2.594 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88613,13 +88872,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 54 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.018 199.7 +80: Time: 0.358 0.179 199.9 80: (ns/day) (hour/ns) -80: Performance: 83.457 0.288 +80: Performance: 8.201 2.927 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88674,13 +88933,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 51 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.7 +80: Time: 0.675 0.338 200.0 80: (ns/day) (hour/ns) -80: Performance: 63.336 0.379 +80: Performance: 4.351 5.516 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: @@ -88739,9 +88998,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 199.7 +80: Time: 0.619 0.310 200.0 80: (ns/day) (hour/ns) -80: Performance: 65.193 0.368 +80: Performance: 4.745 5.058 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: @@ -88800,12 +89059,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.3 +80: Time: 0.700 0.350 200.0 80: (ns/day) (hour/ns) -80: Performance: 61.921 0.388 +80: Performance: 4.195 5.721 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (176 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2307 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -88858,13 +89117,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 199.4 +80: Time: 0.694 0.347 200.0 80: (ns/day) (hour/ns) -80: Performance: 103.845 0.231 +80: Performance: 4.232 5.671 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88916,13 +89175,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 52 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.015 199.5 +80: Time: 0.342 0.171 199.9 80: (ns/day) (hour/ns) -80: Performance: 101.251 0.237 +80: Performance: 8.586 2.795 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88976,13 +89235,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 52 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.018 199.5 +80: Time: 0.426 0.223 191.1 80: (ns/day) (hour/ns) -80: Performance: 83.230 0.288 +80: Performance: 6.589 3.643 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89041,9 +89300,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.6 +80: Time: 0.232 0.116 199.9 80: (ns/day) (hour/ns) -80: Performance: 61.972 0.387 +80: Performance: 12.650 1.897 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: @@ -89098,13 +89357,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 199.6 +80: Time: 0.468 0.234 200.0 80: (ns/day) (hour/ns) -80: Performance: 64.569 0.372 +80: Performance: 6.276 3.824 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: @@ -89159,16 +89418,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 51 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.7 +80: Time: 0.385 0.192 199.9 80: (ns/day) (hour/ns) -80: Performance: 63.257 0.379 +80: Performance: 7.637 3.143 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (175 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (1686 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -89213,13 +89472,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 52 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.031 0.016 199.5 +80: Time: 0.633 0.334 189.3 80: (ns/day) (hour/ns) -80: Performance: 94.069 0.255 +80: Performance: 4.393 5.463 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89263,13 +89522,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 51 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.014 199.5 +80: Time: 0.431 0.216 199.9 80: (ns/day) (hour/ns) -80: Performance: 102.749 0.234 +80: Performance: 6.813 3.523 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89315,13 +89574,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.017 199.4 +80: Time: 0.488 0.262 186.3 80: (ns/day) (hour/ns) -80: Performance: 84.694 0.283 +80: Performance: 5.609 4.279 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89368,13 +89627,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.5 +80: Time: 0.719 0.360 200.0 80: (ns/day) (hour/ns) -80: Performance: 62.108 0.386 +80: Performance: 4.084 5.877 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: @@ -89425,9 +89684,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.048 0.024 199.6 +80: Time: 0.925 0.463 200.0 80: (ns/day) (hour/ns) -80: Performance: 61.364 0.391 +80: Performance: 3.174 7.561 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: @@ -89474,16 +89733,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.6 +80: Time: 0.319 0.160 199.9 80: (ns/day) (hour/ns) -80: Performance: 63.605 0.377 +80: Performance: 9.204 2.607 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (176 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (2608 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -89528,13 +89787,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 51 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.015 199.2 +80: Time: 0.262 0.131 199.9 80: (ns/day) (hour/ns) -80: Performance: 100.700 0.238 +80: Performance: 11.203 2.142 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89578,13 +89837,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 56 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.014 199.4 +80: Time: 0.247 0.140 177.1 80: (ns/day) (hour/ns) -80: Performance: 108.496 0.221 +80: Performance: 10.523 2.281 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89630,13 +89889,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 56 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.033 0.016 199.5 +80: Time: 0.190 0.095 199.8 80: (ns/day) (hour/ns) -80: Performance: 89.477 0.268 +80: Performance: 15.443 1.554 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89683,13 +89942,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.023 199.6 +80: Time: 0.395 0.198 200.0 80: (ns/day) (hour/ns) -80: Performance: 62.675 0.383 +80: Performance: 7.436 3.227 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: @@ -89736,13 +89995,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 199.6 +80: Time: 0.540 0.270 200.0 80: (ns/day) (hour/ns) -80: Performance: 64.457 0.372 +80: Performance: 5.443 4.409 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: @@ -89789,16 +90048,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.6 +80: Time: 0.669 0.334 200.0 80: (ns/day) (hour/ns) -80: Performance: 62.109 0.386 +80: Performance: 4.393 5.463 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (176 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (1869 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -89850,15 +90109,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.9%. +80: Average load imbalance: 2.4%. 80: The balanceable part of the MD step is 57%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 198.6 +80: Time: 0.487 0.244 199.9 80: (ns/day) (hour/ns) -80: Performance: 105.034 0.228 +80: Performance: 6.027 3.982 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89909,15 +90168,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.4%. -80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: Average load imbalance: 3.1%. +80: The balanceable part of the MD step is 56%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.7%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 198.9 +80: Time: 0.385 0.193 199.9 80: (ns/day) (hour/ns) -80: Performance: 98.656 0.243 +80: Performance: 7.622 3.149 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89977,16 +90236,17 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.5%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 6.1%. 80: The balanceable part of the MD step is 42%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.5%. +80: Part of the total run time spent waiting due to load imbalance: 2.6%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.018 199.1 +80: Time: 0.398 0.199 199.9 80: (ns/day) (hour/ns) -80: Performance: 82.381 0.291 +80: Performance: 7.374 3.255 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90048,15 +90308,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.4%. -80: The balanceable part of the MD step is 40%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Average load imbalance: 3.9%. +80: The balanceable part of the MD step is 41%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.052 0.026 199.4 +80: Time: 0.823 0.461 178.3 80: (ns/day) (hour/ns) -80: Performance: 56.705 0.423 +80: Performance: 3.183 7.539 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: @@ -90118,16 +90378,16 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 5.3%. -80: The balanceable part of the MD step is 39%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.1%. +80: Average load imbalance: 5.4%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.3%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.059 0.030 199.3 +80: Time: 0.354 0.177 199.9 80: (ns/day) (hour/ns) -80: Performance: 49.632 0.484 +80: Performance: 8.292 2.894 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: @@ -90188,19 +90448,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 4.1%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.8%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 5.9%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.5%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.059 0.030 199.5 +80: Time: 0.854 0.463 184.3 80: (ns/day) (hour/ns) -80: Performance: 49.447 0.485 +80: Performance: 3.171 7.568 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (195 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (2200 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -90260,15 +90521,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.8%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Average load imbalance: 2.5%. +80: The balanceable part of the MD step is 56%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.043 0.021 199.2 +80: Time: 0.717 0.358 199.9 80: (ns/day) (hour/ns) -80: Performance: 68.465 0.351 +80: Performance: 4.098 5.856 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90327,15 +90588,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.2%. +80: Average load imbalance: 3.1%. 80: The balanceable part of the MD step is 52%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.040 0.020 199.4 +80: Time: 0.590 0.295 199.9 80: (ns/day) (hour/ns) -80: Performance: 72.369 0.332 +80: Performance: 4.979 4.820 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90398,13 +90659,16 @@ 80: DLB was off during the run due to low measured imbalance. 80: Average load imbalance: 3.7%. 80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.8%. +80: Part of the total run time spent waiting due to load imbalance: 1.9%. +80: 80: +80: NOTE: 5 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.023 199.3 +80: Time: 0.977 0.550 177.8 80: (ns/day) (hour/ns) -80: Performance: 62.513 0.384 +80: Performance: 2.672 8.982 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90465,16 +90729,17 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 5.8%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.0%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.059 0.030 199.4 +80: Time: 0.696 0.348 199.9 80: (ns/day) (hour/ns) -80: Performance: 49.600 0.484 +80: Performance: 4.222 5.685 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: @@ -90536,15 +90801,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. +80: Average load imbalance: 4.0%. 80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: Part of the total run time spent waiting due to load imbalance: 2.0%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 199.5 +80: Time: 0.921 0.461 199.9 80: (ns/day) (hour/ns) -80: Performance: 48.986 0.490 +80: Performance: 3.189 7.525 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: @@ -90605,19 +90870,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.3%. -80: The balanceable part of the MD step is 47%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 4.3%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.3%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 199.5 +80: Time: 0.551 0.276 199.9 80: (ns/day) (hour/ns) -80: Performance: 48.826 0.492 +80: Performance: 5.330 4.503 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (211 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (2846 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -90669,15 +90935,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.1%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.1%. +80: Average load imbalance: 2.9%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.5%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.043 0.021 199.4 +80: Time: 0.671 0.335 199.9 80: (ns/day) (hour/ns) -80: Performance: 68.693 0.349 +80: Performance: 4.379 5.481 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90728,15 +90994,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.2%. -80: The balanceable part of the MD step is 57%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.1%. +80: Average load imbalance: 2.0%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.041 0.021 199.4 +80: Time: 0.487 0.244 199.9 80: (ns/day) (hour/ns) -80: Performance: 70.587 0.340 +80: Performance: 6.029 3.981 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90789,16 +91055,16 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 6.5%. +80: Average load imbalance: 4.6%. 80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.4%. +80: Part of the total run time spent waiting due to load imbalance: 2.4%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.4 +80: Time: 0.381 0.190 199.9 80: (ns/day) (hour/ns) -80: Performance: 61.852 0.388 +80: Performance: 7.715 3.111 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90852,15 +91118,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.7%. -80: The balanceable part of the MD step is 55%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Average load imbalance: 2.6%. +80: The balanceable part of the MD step is 48%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.3%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.059 0.030 199.5 +80: Time: 0.573 0.287 199.9 80: (ns/day) (hour/ns) -80: Performance: 49.474 0.485 +80: Performance: 5.122 4.686 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: @@ -90914,15 +91180,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.6%. +80: Average load imbalance: 4.0%. 80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Part of the total run time spent waiting due to load imbalance: 2.0%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.059 0.030 199.4 +80: Time: 0.227 0.114 199.8 80: (ns/day) (hour/ns) -80: Performance: 49.586 0.484 +80: Performance: 12.900 1.860 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: @@ -90975,19 +91241,23 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.6%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 4.3%. 80: The balanceable part of the MD step is 47%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: Part of the total run time spent waiting due to load imbalance: 2.0%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: 80: +80: NOTE: 5 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.058 0.029 199.5 +80: Time: 0.766 0.406 188.9 80: (ns/day) (hour/ns) -80: Performance: 50.284 0.477 +80: Performance: 3.622 6.626 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (212 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (2282 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -91033,9 +91303,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.043 0.021 199.4 +80: Time: 0.353 0.177 199.9 80: (ns/day) (hour/ns) -80: Performance: 68.890 0.348 +80: Performance: 8.311 2.888 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91079,10 +91349,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 20 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 199.0 +80: Time: 0.980 0.490 199.9 80: (ns/day) (hour/ns) -80: Performance: 96.830 0.248 +80: Performance: 2.997 8.008 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91137,9 +91410,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.018 199.0 +80: Time: 0.427 0.214 199.9 80: (ns/day) (hour/ns) -80: Performance: 82.857 0.290 +80: Performance: 6.877 3.490 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91195,9 +91468,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 199.3 +80: Time: 1.680 0.840 200.0 80: (ns/day) (hour/ns) -80: Performance: 49.134 0.488 +80: Performance: 1.749 13.726 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: @@ -91253,9 +91526,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 199.4 +80: Time: 1.046 0.523 199.9 80: (ns/day) (hour/ns) -80: Performance: 48.662 0.493 +80: Performance: 2.808 8.548 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: @@ -91311,12 +91584,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 199.3 +80: Time: 0.692 0.346 199.9 80: (ns/day) (hour/ns) -80: Performance: 49.013 0.490 +80: Performance: 4.244 5.655 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (199 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (3361 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -91370,9 +91643,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.040 0.020 199.3 +80: Time: 0.303 0.151 199.9 80: (ns/day) (hour/ns) -80: Performance: 72.861 0.329 +80: Performance: 9.698 2.475 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91425,9 +91698,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.041 0.021 199.2 +80: Time: 0.936 0.514 182.0 80: (ns/day) (hour/ns) -80: Performance: 71.157 0.337 +80: Performance: 2.855 8.405 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91482,9 +91755,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.3 +80: Time: 0.192 0.096 199.7 80: (ns/day) (hour/ns) -80: Performance: 63.528 0.378 +80: Performance: 15.250 1.574 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91540,9 +91813,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.057 0.029 199.4 +80: Time: 0.715 0.357 199.9 80: (ns/day) (hour/ns) -80: Performance: 50.948 0.471 +80: Performance: 4.109 5.840 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: @@ -91598,9 +91871,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.058 0.029 199.5 +80: Time: 0.577 0.288 199.9 80: (ns/day) (hour/ns) -80: Performance: 50.097 0.479 +80: Performance: 5.092 4.713 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: @@ -91656,12 +91929,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.059 0.030 199.5 +80: Time: 0.271 0.135 199.8 80: (ns/day) (hour/ns) -80: Performance: 49.646 0.483 +80: Performance: 10.840 2.214 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (211 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (1941 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -91707,9 +91980,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.043 0.021 199.4 +80: Time: 0.636 0.318 199.9 80: (ns/day) (hour/ns) -80: Performance: 68.435 0.351 +80: Performance: 4.617 5.198 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91754,9 +92027,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.041 0.021 199.4 +80: Time: 0.468 0.255 183.7 80: (ns/day) (hour/ns) -80: Performance: 70.790 0.339 +80: Performance: 5.764 4.164 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91803,9 +92076,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.023 199.4 +80: Time: 0.307 0.154 199.9 80: (ns/day) (hour/ns) -80: Performance: 62.681 0.383 +80: Performance: 9.565 2.509 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91853,9 +92126,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 199.5 +80: Time: 0.486 0.243 199.9 80: (ns/day) (hour/ns) -80: Performance: 49.074 0.489 +80: Performance: 6.036 3.976 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: @@ -91903,9 +92176,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.059 0.029 199.5 +80: Time: 0.534 0.291 183.5 80: (ns/day) (hour/ns) -80: Performance: 49.821 0.482 +80: Performance: 5.044 4.758 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: @@ -91953,12 +92226,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.059 0.030 199.5 +80: Time: 0.631 0.315 199.9 80: (ns/day) (hour/ns) -80: Performance: 49.335 0.486 +80: Performance: 4.657 5.154 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (212 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (1768 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -92004,9 +92277,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.042 0.021 199.4 +80: Time: 0.499 0.249 199.9 80: (ns/day) (hour/ns) -80: Performance: 70.365 0.341 +80: Performance: 5.889 4.075 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92051,9 +92324,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.042 0.021 199.4 +80: Time: 0.375 0.191 195.9 80: (ns/day) (hour/ns) -80: Performance: 69.343 0.346 +80: Performance: 7.678 3.126 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92108,9 +92381,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.049 0.024 199.0 +80: Time: 0.174 0.088 197.0 80: (ns/day) (hour/ns) -80: Performance: 60.048 0.400 +80: Performance: 16.666 1.440 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92166,9 +92439,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 199.4 +80: Time: 0.381 0.191 199.3 80: (ns/day) (hour/ns) -80: Performance: 49.182 0.488 +80: Performance: 7.678 3.126 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: @@ -92224,9 +92497,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 199.5 +80: Time: 0.381 0.191 199.9 80: (ns/day) (hour/ns) -80: Performance: 48.670 0.493 +80: Performance: 7.704 3.115 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: @@ -92282,12 +92555,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 199.5 +80: Time: 0.373 0.210 177.8 80: (ns/day) (hour/ns) -80: Performance: 49.107 0.489 +80: Performance: 6.994 3.431 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (211 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (1654 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -92339,9 +92612,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.042 0.021 199.3 +80: Time: 0.508 0.254 199.9 80: (ns/day) (hour/ns) -80: Performance: 68.994 0.348 +80: Performance: 5.781 4.151 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92392,9 +92665,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.040 0.020 199.2 +80: Time: 0.387 0.194 199.9 80: (ns/day) (hour/ns) -80: Performance: 72.391 0.332 +80: Performance: 7.591 3.162 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92455,9 +92728,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.048 0.024 199.3 +80: Time: 0.244 0.122 199.8 80: (ns/day) (hour/ns) -80: Performance: 61.518 0.390 +80: Performance: 12.021 1.997 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92519,9 +92792,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.057 0.028 199.4 +80: Time: 0.349 0.174 199.9 80: (ns/day) (hour/ns) -80: Performance: 51.723 0.464 +80: Performance: 8.419 2.851 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: @@ -92583,9 +92856,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.059 0.029 199.2 +80: Time: 0.557 0.279 199.9 80: (ns/day) (hour/ns) -80: Performance: 49.832 0.482 +80: Performance: 5.273 4.552 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: @@ -92647,12 +92920,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.059 0.030 199.4 +80: Time: 0.450 0.225 199.9 80: (ns/day) (hour/ns) -80: Performance: 49.510 0.485 +80: Performance: 6.521 3.680 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (212 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (1648 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -92698,9 +92971,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.042 0.021 199.3 +80: Time: 0.488 0.244 199.9 80: (ns/day) (hour/ns) -80: Performance: 69.248 0.347 +80: Performance: 6.016 3.989 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92744,10 +93017,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 24 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.040 0.020 199.1 +80: Time: 1.135 0.567 200.0 80: (ns/day) (hour/ns) -80: Performance: 72.415 0.331 +80: Performance: 2.588 9.272 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92794,9 +93070,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 199.3 +80: Time: 0.240 0.120 199.8 80: (ns/day) (hour/ns) -80: Performance: 64.442 0.372 +80: Performance: 12.240 1.961 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92844,9 +93120,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.058 0.029 199.0 +80: Time: 0.311 0.156 199.9 80: (ns/day) (hour/ns) -80: Performance: 50.817 0.472 +80: Performance: 9.435 2.544 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: @@ -92893,10 +93169,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 14 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.059 0.029 199.4 +80: Time: 0.214 0.116 185.3 80: (ns/day) (hour/ns) -80: Performance: 49.896 0.481 +80: Performance: 12.694 1.891 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: @@ -92944,18 +93223,18 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.058 0.029 199.2 +80: Time: 0.825 0.413 199.9 80: (ns/day) (hour/ns) -80: Performance: 50.458 0.476 +80: Performance: 3.559 6.744 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (211 ms) -80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4701 ms total) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (2260 ms) +80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (44893 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 25 tests from 1 test suite ran. (4725 ms total) +80: [==========] 25 tests from 1 test suite ran. (44931 ms total) 80: [ PASSED ] 25 tests. -80/87 Test #80: MdrunCoordinationCouplingTests2Ranks ...... Passed 4.74 sec +80/87 Test #80: MdrunCoordinationCouplingTests2Ranks ...... Passed 44.96 sec test 81 Start 81: MdrunCoordinationConstraintsTests1Rank @@ -93020,9 +93299,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.7 +81: Time: 0.348 0.348 100.0 81: (ns/day) (hour/ns) -81: Performance: 121.291 0.198 +81: Performance: 4.215 5.694 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93077,9 +93356,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.7 +81: Time: 0.163 0.163 100.0 81: (ns/day) (hour/ns) -81: Performance: 189.248 0.127 +81: Performance: 9.008 2.664 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93144,9 +93423,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.7 +81: Time: 0.187 0.187 100.0 81: (ns/day) (hour/ns) -81: Performance: 189.866 0.126 +81: Performance: 7.873 3.049 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93212,9 +93491,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.8 +81: Time: 0.132 0.132 100.0 81: (ns/day) (hour/ns) -81: Performance: 134.241 0.179 +81: Performance: 11.112 2.160 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: @@ -93280,9 +93559,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.8 +81: Time: 0.205 0.205 100.0 81: (ns/day) (hour/ns) -81: Performance: 83.519 0.287 +81: Performance: 7.168 3.348 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: @@ -93348,12 +93627,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.8 +81: Time: 0.336 0.336 100.0 81: (ns/day) (hour/ns) -81: Performance: 136.092 0.176 +81: Performance: 4.371 5.490 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (598 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3906 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -93409,9 +93688,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.409 0.409 100.0 81: (ns/day) (hour/ns) -81: Performance: 122.106 0.197 +81: Performance: 3.593 6.679 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93466,9 +93745,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.6 +81: Time: 0.208 0.208 100.0 81: (ns/day) (hour/ns) -81: Performance: 121.391 0.198 +81: Performance: 7.056 3.401 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93525,9 +93804,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.7 +81: Time: 0.153 0.154 99.9 81: (ns/day) (hour/ns) -81: Performance: 188.784 0.127 +81: Performance: 9.564 2.509 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93585,9 +93864,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.8 +81: Time: 0.190 0.190 100.0 81: (ns/day) (hour/ns) -81: Performance: 133.035 0.180 +81: Performance: 7.716 3.111 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: @@ -93645,9 +93924,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.7 +81: Time: 0.031 0.031 99.8 81: (ns/day) (hour/ns) -81: Performance: 140.823 0.170 +81: Performance: 47.923 0.501 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: @@ -93705,12 +93984,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.8 +81: Time: 0.016 0.016 99.8 81: (ns/day) (hour/ns) -81: Performance: 133.522 0.180 +81: Performance: 89.341 0.269 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (576 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (3662 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -93766,9 +94045,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.8 +81: Time: 0.025 0.025 99.8 81: (ns/day) (hour/ns) -81: Performance: 128.745 0.186 +81: Performance: 59.565 0.403 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93823,9 +94102,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.7 +81: Time: 0.140 0.140 100.0 81: (ns/day) (hour/ns) -81: Performance: 194.641 0.123 +81: Performance: 10.511 2.283 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93882,9 +94161,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.7 +81: Time: 0.010 0.010 99.6 81: (ns/day) (hour/ns) -81: Performance: 189.843 0.126 +81: Performance: 147.323 0.163 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93942,9 +94221,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.7 +81: Time: 0.015 0.015 99.7 81: (ns/day) (hour/ns) -81: Performance: 133.202 0.180 +81: Performance: 94.790 0.253 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: @@ -94002,9 +94281,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.8 +81: Time: 0.020 0.020 99.8 81: (ns/day) (hour/ns) -81: Performance: 60.857 0.394 +81: Performance: 71.992 0.333 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: @@ -94062,12 +94341,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.5 +81: Time: 0.012 0.012 99.7 81: (ns/day) (hour/ns) -81: Performance: 135.288 0.177 +81: Performance: 122.868 0.195 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (578 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2169 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -94119,9 +94398,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.7 +81: Time: 0.021 0.021 99.8 81: (ns/day) (hour/ns) -81: Performance: 126.722 0.189 +81: Performance: 70.043 0.343 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94172,9 +94451,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.156 0.156 100.0 81: (ns/day) (hour/ns) -81: Performance: 182.374 0.132 +81: Performance: 9.390 2.556 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94235,9 +94514,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.014 0.014 99.8 81: (ns/day) (hour/ns) -81: Performance: 177.744 0.135 +81: Performance: 106.533 0.225 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94299,9 +94578,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.7 +81: Time: 0.014 0.015 99.7 81: (ns/day) (hour/ns) -81: Performance: 135.684 0.177 +81: Performance: 101.109 0.237 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: @@ -94363,9 +94642,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.7 +81: Time: 0.016 0.016 99.8 81: (ns/day) (hour/ns) -81: Performance: 131.572 0.182 +81: Performance: 93.697 0.256 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: @@ -94427,12 +94706,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.7 +81: Time: 0.015 0.015 99.7 81: (ns/day) (hour/ns) -81: Performance: 134.950 0.178 +81: Performance: 100.280 0.239 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (560 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2295 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -94486,7 +94765,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.012 0.012 99.7 81: (ns/day) (hour/ns) -81: Performance: 120.604 0.199 +81: Performance: 117.692 0.204 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94537,9 +94816,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.6 +81: Time: 0.011 0.011 99.7 81: (ns/day) (hour/ns) -81: Performance: 165.115 0.145 +81: Performance: 131.029 0.183 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94592,9 +94871,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.011 0.011 99.6 81: (ns/day) (hour/ns) -81: Performance: 174.082 0.138 +81: Performance: 130.033 0.185 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94648,9 +94927,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.7 +81: Time: 0.013 0.013 99.7 81: (ns/day) (hour/ns) -81: Performance: 121.413 0.198 +81: Performance: 114.295 0.210 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: @@ -94704,9 +94983,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.7 +81: Time: 0.019 0.019 99.7 81: (ns/day) (hour/ns) -81: Performance: 123.901 0.194 +81: Performance: 75.885 0.316 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: @@ -94760,12 +95039,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.7 +81: Time: 0.021 0.021 99.8 81: (ns/day) (hour/ns) -81: Performance: 95.534 0.251 +81: Performance: 68.520 0.350 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (564 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1728 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -94817,9 +95096,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.021 0.021 99.5 81: (ns/day) (hour/ns) -81: Performance: 122.077 0.197 +81: Performance: 71.002 0.338 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94870,9 +95149,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.6 +81: Time: 0.021 0.021 99.8 81: (ns/day) (hour/ns) -81: Performance: 167.676 0.143 +81: Performance: 69.581 0.345 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94925,9 +95204,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.012 0.012 99.7 81: (ns/day) (hour/ns) -81: Performance: 175.126 0.137 +81: Performance: 117.584 0.204 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94981,9 +95260,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.7 +81: Time: 0.011 0.012 99.7 81: (ns/day) (hour/ns) -81: Performance: 128.581 0.187 +81: Performance: 127.485 0.188 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: @@ -95037,9 +95316,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.6 +81: Time: 0.186 0.186 100.0 81: (ns/day) (hour/ns) -81: Performance: 124.814 0.192 +81: Performance: 7.895 3.040 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: @@ -95093,12 +95372,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.7 +81: Time: 0.021 0.021 99.6 81: (ns/day) (hour/ns) -81: Performance: 122.887 0.195 +81: Performance: 68.834 0.349 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (563 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2411 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -95150,9 +95429,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.7 +81: Time: 0.080 0.080 100.0 81: (ns/day) (hour/ns) -81: Performance: 98.827 0.243 +81: Performance: 18.442 1.301 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95203,9 +95482,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.7 +81: Time: 0.012 0.012 99.7 81: (ns/day) (hour/ns) -81: Performance: 178.248 0.135 +81: Performance: 122.026 0.197 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95266,9 +95545,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.7 +81: Time: 0.027 0.027 99.9 81: (ns/day) (hour/ns) -81: Performance: 166.327 0.144 +81: Performance: 53.694 0.447 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95330,9 +95609,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.7 +81: Time: 0.019 0.019 99.8 81: (ns/day) (hour/ns) -81: Performance: 112.176 0.214 +81: Performance: 77.228 0.311 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: @@ -95394,9 +95673,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.7 +81: Time: 0.014 0.014 99.7 81: (ns/day) (hour/ns) -81: Performance: 119.572 0.201 +81: Performance: 103.682 0.231 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: @@ -95458,12 +95737,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.020 0.020 99.8 81: (ns/day) (hour/ns) -81: Performance: 124.228 0.193 +81: Performance: 72.545 0.331 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (609 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1828 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -95515,9 +95794,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.252 0.252 100.0 81: (ns/day) (hour/ns) -81: Performance: 117.620 0.204 +81: Performance: 5.825 4.120 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95568,9 +95847,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.7 +81: Time: 0.013 0.013 99.8 81: (ns/day) (hour/ns) -81: Performance: 170.149 0.141 +81: Performance: 110.708 0.217 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95623,9 +95902,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.8 +81: Time: 0.125 0.125 100.0 81: (ns/day) (hour/ns) -81: Performance: 164.418 0.146 +81: Performance: 11.753 2.042 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95679,9 +95958,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.016 0.016 99.7 81: (ns/day) (hour/ns) -81: Performance: 125.752 0.191 +81: Performance: 93.623 0.256 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: @@ -95735,9 +96014,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.8 +81: Time: 0.704 0.704 100.0 81: (ns/day) (hour/ns) -81: Performance: 96.476 0.249 +81: Performance: 2.086 11.508 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: @@ -95791,12 +96070,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.8 +81: Time: 0.245 0.245 100.0 81: (ns/day) (hour/ns) -81: Performance: 131.592 0.182 +81: Performance: 5.992 4.005 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (574 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (4099 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -95848,9 +96127,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.013 99.8 +81: Time: 0.019 0.019 99.8 81: (ns/day) (hour/ns) -81: Performance: 117.452 0.204 +81: Performance: 76.930 0.312 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95901,9 +96180,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.8 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 172.180 0.139 +81: Performance: 182.493 0.132 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95956,9 +96235,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.8 +81: Time: 0.010 0.010 99.7 81: (ns/day) (hour/ns) -81: Performance: 172.958 0.139 +81: Performance: 153.953 0.156 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96012,9 +96291,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.180 0.180 100.0 81: (ns/day) (hour/ns) -81: Performance: 118.800 0.202 +81: Performance: 8.156 2.943 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: @@ -96068,9 +96347,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.9 +81: Time: 0.018 0.018 99.8 81: (ns/day) (hour/ns) -81: Performance: 97.160 0.247 +81: Performance: 79.808 0.301 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: @@ -96124,12 +96403,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.8 +81: Time: 0.331 0.331 100.0 81: (ns/day) (hour/ns) -81: Performance: 116.209 0.207 +81: Performance: 4.442 5.403 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (566 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2828 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -96185,9 +96464,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.8 +81: Time: 0.022 0.022 99.8 81: (ns/day) (hour/ns) -81: Performance: 81.203 0.296 +81: Performance: 66.871 0.359 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96242,9 +96521,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.019 0.019 99.9 81: (ns/day) (hour/ns) -81: Performance: 123.340 0.195 +81: Performance: 75.993 0.316 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96309,9 +96588,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.017 0.017 99.9 81: (ns/day) (hour/ns) -81: Performance: 124.068 0.193 +81: Performance: 87.944 0.273 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96377,9 +96656,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.7 +81: Time: 0.075 0.075 100.0 81: (ns/day) (hour/ns) -81: Performance: 92.249 0.260 +81: Performance: 19.615 1.224 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: @@ -96445,9 +96724,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.8 +81: Time: 0.021 0.021 99.8 81: (ns/day) (hour/ns) -81: Performance: 90.626 0.265 +81: Performance: 71.139 0.337 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: @@ -96513,12 +96792,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.8 +81: Time: 0.033 0.033 99.9 81: (ns/day) (hour/ns) -81: Performance: 91.671 0.262 +81: Performance: 44.416 0.540 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (619 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2385 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -96574,9 +96853,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.6 +81: Time: 0.021 0.021 99.8 81: (ns/day) (hour/ns) -81: Performance: 90.677 0.265 +81: Performance: 69.900 0.343 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96631,9 +96910,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.022 0.023 99.9 81: (ns/day) (hour/ns) -81: Performance: 119.695 0.201 +81: Performance: 65.238 0.368 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96690,9 +96969,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.012 0.012 99.6 81: (ns/day) (hour/ns) -81: Performance: 123.466 0.194 +81: Performance: 124.276 0.193 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96750,9 +97029,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.8 +81: Time: 0.020 0.020 99.9 81: (ns/day) (hour/ns) -81: Performance: 95.547 0.251 +81: Performance: 72.295 0.332 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: @@ -96810,9 +97089,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.8 +81: Time: 0.032 0.032 99.9 81: (ns/day) (hour/ns) -81: Performance: 94.166 0.255 +81: Performance: 45.327 0.529 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: @@ -96870,12 +97149,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.017 0.017 99.7 +81: Time: 0.068 0.068 99.9 81: (ns/day) (hour/ns) -81: Performance: 87.044 0.276 +81: Performance: 21.662 1.108 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (681 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2607 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -96927,9 +97206,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.017 0.017 99.6 +81: Time: 0.242 0.242 100.0 81: (ns/day) (hour/ns) -81: Performance: 84.109 0.285 +81: Performance: 6.060 3.961 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96980,9 +97259,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.7 +81: Time: 0.300 0.300 100.0 81: (ns/day) (hour/ns) -81: Performance: 91.113 0.263 +81: Performance: 4.896 4.902 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97043,9 +97322,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.7 +81: Time: 0.187 0.188 100.0 81: (ns/day) (hour/ns) -81: Performance: 113.727 0.211 +81: Performance: 7.833 3.064 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97107,9 +97386,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.7 +81: Time: 0.030 0.030 99.9 81: (ns/day) (hour/ns) -81: Performance: 89.344 0.269 +81: Performance: 48.353 0.496 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: @@ -97171,9 +97450,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.7 +81: Time: 0.027 0.027 99.9 81: (ns/day) (hour/ns) -81: Performance: 90.489 0.265 +81: Performance: 54.549 0.440 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: @@ -97235,12 +97514,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.017 0.017 99.8 +81: Time: 0.023 0.023 99.8 81: (ns/day) (hour/ns) -81: Performance: 86.380 0.278 +81: Performance: 63.428 0.378 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (672 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (3304 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -97292,9 +97571,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.7 +81: Time: 0.020 0.020 99.8 81: (ns/day) (hour/ns) -81: Performance: 91.940 0.261 +81: Performance: 71.899 0.334 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97345,9 +97624,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.6 +81: Time: 0.014 0.014 99.8 81: (ns/day) (hour/ns) -81: Performance: 106.625 0.225 +81: Performance: 107.725 0.223 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97400,9 +97679,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.5 +81: Time: 0.017 0.017 99.7 81: (ns/day) (hour/ns) -81: Performance: 118.910 0.202 +81: Performance: 87.138 0.275 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97456,9 +97735,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.017 0.017 99.7 +81: Time: 0.030 0.030 99.9 81: (ns/day) (hour/ns) -81: Performance: 86.824 0.276 +81: Performance: 48.522 0.495 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: @@ -97512,9 +97791,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.017 0.017 99.7 +81: Time: 0.024 0.024 98.7 81: (ns/day) (hour/ns) -81: Performance: 88.602 0.271 +81: Performance: 61.633 0.389 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: @@ -97568,18 +97847,18 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.8 +81: Time: 0.022 0.022 99.9 81: (ns/day) (hour/ns) -81: Performance: 95.575 0.251 +81: Performance: 66.654 0.360 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (592 ms) -81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (7758 ms total) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2220 ms) +81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (35448 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 13 tests from 1 test suite ran. (7780 ms total) +81: [==========] 13 tests from 1 test suite ran. (35485 ms total) 81: [ PASSED ] 13 tests. -81/87 Test #81: MdrunCoordinationConstraintsTests1Rank .... Passed 7.79 sec +81/87 Test #81: MdrunCoordinationConstraintsTests1Rank .... Passed 35.52 sec test 82 Start 82: MdrunCoordinationConstraintsTests2Ranks @@ -97649,18 +97928,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.0%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: Average load imbalance: 0.8%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 199.6 +82: Time: 0.031 0.016 198.7 82: (ns/day) (hour/ns) -82: Performance: 103.875 0.231 +82: Performance: 94.489 0.254 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97720,18 +97999,22 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.0%. -82: The balanceable part of the MD step is 41%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 0.0%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.0%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 15 % of the run time was spent in domain decomposition, +82: 0 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: +82: NOTE: 40 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 199.3 +82: Time: 1.310 0.655 200.0 82: (ns/day) (hour/ns) -82: Performance: 160.731 0.149 +82: Performance: 2.242 10.703 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97800,19 +98083,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 8.7%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 4.5%. 82: The balanceable part of the MD step is 36%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 3.1%. +82: Part of the total run time spent waiting due to load imbalance: 1.6%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 75 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.020 0.010 199.4 +82: Time: 0.052 0.026 199.4 82: (ns/day) (hour/ns) -82: Performance: 147.122 0.163 +82: Performance: 55.822 0.430 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97883,18 +98166,22 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.8%. -82: The balanceable part of the MD step is 35%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.3%. +82: Average load imbalance: 0.5%. +82: The balanceable part of the MD step is 33%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.1%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 15 % of the run time was spent in domain decomposition, +82: 0 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: +82: NOTE: 21 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.014 199.4 +82: Time: 1.324 0.662 200.0 82: (ns/day) (hour/ns) -82: Performance: 107.791 0.223 +82: Performance: 2.219 10.817 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -97965,18 +98252,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.0%. -82: The balanceable part of the MD step is 33%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.3%. +82: Average load imbalance: 2.9%. +82: The balanceable part of the MD step is 37%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.1%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 199.4 +82: Time: 0.540 0.270 200.0 82: (ns/day) (hour/ns) -82: Performance: 113.018 0.212 +82: Performance: 5.440 4.411 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -98047,21 +98334,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.7%. -82: The balanceable part of the MD step is 35%, load imbalance is computed from this. +82: Average load imbalance: 3.4%. +82: The balanceable part of the MD step is 38%, load imbalance is computed from this. 82: Part of the total run time spent waiting due to load imbalance: 1.3%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 52 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 199.5 +82: Time: 0.588 0.295 199.2 82: (ns/day) (hour/ns) -82: Performance: 111.991 0.214 +82: Performance: 4.978 4.821 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (602 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (5573 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -98122,18 +98409,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.5%. -82: The balanceable part of the MD step is 47%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.2%. +82: Average load imbalance: 0.0%. +82: The balanceable part of the MD step is 48%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.0%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 38 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 199.5 +82: Time: 2.160 1.096 197.1 82: (ns/day) (hour/ns) -82: Performance: 105.160 0.228 +82: Performance: 1.340 17.907 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98193,18 +98480,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.0%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.4%. +82: Average load imbalance: 0.8%. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.3%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.021 0.010 198.8 +82: Time: 0.148 0.074 199.9 82: (ns/day) (hour/ns) -82: Performance: 141.879 0.169 +82: Performance: 19.859 1.209 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98266,18 +98553,22 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.7%. -82: The balanceable part of the MD step is 38%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: Average load imbalance: 0.0%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.0%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 13 % of the run time was spent in domain decomposition, +82: 0 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: +82: NOTE: 42 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.009 199.3 +82: Time: 1.536 0.784 195.9 82: (ns/day) (hour/ns) -82: Performance: 156.438 0.153 +82: Performance: 1.874 12.808 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98340,18 +98631,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.4%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. +82: Average load imbalance: 1.5%. +82: The balanceable part of the MD step is 40%, load imbalance is computed from this. 82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 53 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.014 199.4 +82: Time: 0.550 0.275 199.9 82: (ns/day) (hour/ns) -82: Performance: 107.113 0.224 +82: Performance: 5.338 4.496 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: @@ -98414,18 +98705,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.5%. -82: The balanceable part of the MD step is 42%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.4%. +82: Average load imbalance: 0.2%. +82: The balanceable part of the MD step is 41%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.1%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 199.3 +82: Time: 0.374 0.187 199.9 82: (ns/day) (hour/ns) -82: Performance: 113.344 0.212 +82: Performance: 7.856 3.055 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: @@ -98488,21 +98779,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.9%. -82: The balanceable part of the MD step is 36%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 1.7%. +82: The balanceable part of the MD step is 41%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.014 199.3 +82: Time: 0.292 0.146 199.9 82: (ns/day) (hour/ns) -82: Performance: 108.745 0.221 +82: Performance: 10.069 2.383 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (584 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (6380 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -98563,18 +98854,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.7%. -82: The balanceable part of the MD step is 46%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 0.4%. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: 82: 82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 199.4 +82: Time: 0.037 0.019 199.1 82: (ns/day) (hour/ns) -82: Performance: 112.851 0.213 +82: Performance: 78.015 0.308 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98634,18 +98925,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.3%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: Average load imbalance: 0.1%. +82: The balanceable part of the MD step is 23%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.0%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 199.3 +82: Time: 0.883 0.442 200.0 82: (ns/day) (hour/ns) -82: Performance: 159.636 0.150 +82: Performance: 3.326 7.217 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98707,18 +98998,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.7%. -82: The balanceable part of the MD step is 40%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 4.9%. +82: The balanceable part of the MD step is 39%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.9%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 199.0 +82: Time: 0.961 0.480 200.0 82: (ns/day) (hour/ns) -82: Performance: 160.196 0.150 +82: Performance: 3.057 7.850 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98781,18 +99072,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.8%. -82: The balanceable part of the MD step is 41%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: Average load imbalance: 3.5%. +82: The balanceable part of the MD step is 40%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.4%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.014 199.4 +82: Time: 0.213 0.107 199.9 82: (ns/day) (hour/ns) -82: Performance: 107.467 0.223 +82: Performance: 13.757 1.745 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: @@ -98855,18 +99146,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 4.4%. -82: The balanceable part of the MD step is 41%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.8%. +82: Average load imbalance: 0.7%. +82: The balanceable part of the MD step is 42%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.3%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 199.3 +82: Time: 0.697 0.348 200.0 82: (ns/day) (hour/ns) -82: Performance: 113.369 0.212 +82: Performance: 4.216 5.692 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: @@ -98929,21 +99220,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.3%. +82: Average load imbalance: 1.6%. 82: The balanceable part of the MD step is 40%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.3%. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.013 199.5 +82: Time: 0.416 0.208 199.9 82: (ns/day) (hour/ns) -82: Performance: 117.330 0.205 +82: Performance: 7.065 3.397 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (581 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (4945 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -98997,10 +99288,17 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 16 % of the run time was spent in domain decomposition, +82: 0 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: +82: NOTE: 24 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 199.4 +82: Time: 0.788 0.394 199.9 82: (ns/day) (hour/ns) -82: Performance: 110.848 0.217 +82: Performance: 3.727 6.439 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99054,9 +99352,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.020 0.010 199.2 +82: Time: 0.134 0.067 199.8 82: (ns/day) (hour/ns) -82: Performance: 147.724 0.162 +82: Performance: 21.933 1.094 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99120,9 +99418,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.703 0.352 200.0 +82: Time: 0.203 0.102 199.9 82: (ns/day) (hour/ns) -82: Performance: 4.176 5.747 +82: Performance: 14.471 1.659 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99187,9 +99485,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.013 199.5 +82: Time: 0.362 0.181 199.9 82: (ns/day) (hour/ns) -82: Performance: 115.028 0.209 +82: Performance: 8.116 2.957 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: @@ -99254,9 +99552,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.013 199.3 +82: Time: 0.377 0.188 199.9 82: (ns/day) (hour/ns) -82: Performance: 115.829 0.207 +82: Performance: 7.800 3.077 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: @@ -99321,12 +99619,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.012 199.4 +82: Time: 0.037 0.018 199.2 82: (ns/day) (hour/ns) -82: Performance: 117.986 0.203 +82: Performance: 79.462 0.302 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (925 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (3920 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -99380,10 +99678,14 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 15 % of the run time was spent in domain decomposition, +82: 0 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 199.5 +82: Time: 0.830 0.415 200.0 82: (ns/day) (hour/ns) -82: Performance: 105.240 0.228 +82: Performance: 3.539 6.781 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99437,9 +99739,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 199.2 +82: Time: 0.724 0.362 200.0 82: (ns/day) (hour/ns) -82: Performance: 160.142 0.150 +82: Performance: 4.054 5.920 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99495,9 +99797,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 199.1 +82: Time: 0.251 0.125 199.9 82: (ns/day) (hour/ns) -82: Performance: 159.267 0.151 +82: Performance: 11.712 2.049 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99554,9 +99856,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 199.3 +82: Time: 0.262 0.131 199.8 82: (ns/day) (hour/ns) -82: Performance: 122.727 0.196 +82: Performance: 11.185 2.146 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: @@ -99613,9 +99915,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.013 199.4 +82: Time: 0.659 0.330 200.0 82: (ns/day) (hour/ns) -82: Performance: 109.702 0.219 +82: Performance: 4.455 5.387 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: @@ -99672,12 +99974,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 199.3 +82: Time: 0.357 0.179 199.9 82: (ns/day) (hour/ns) -82: Performance: 110.638 0.217 +82: Performance: 8.214 2.922 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (577 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (4279 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -99732,9 +100034,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.013 199.4 +82: Time: 0.569 0.285 200.0 82: (ns/day) (hour/ns) -82: Performance: 114.963 0.209 +82: Performance: 5.162 4.649 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99788,9 +100090,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.021 0.011 197.7 +82: Time: 0.302 0.151 199.9 82: (ns/day) (hour/ns) -82: Performance: 139.882 0.172 +82: Performance: 9.726 2.468 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99846,9 +100148,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.010 198.4 +82: Time: 0.652 0.326 200.0 82: (ns/day) (hour/ns) -82: Performance: 152.652 0.157 +82: Performance: 4.505 5.328 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99904,10 +100206,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 13 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.014 199.2 +82: Time: 0.369 0.185 199.9 82: (ns/day) (hour/ns) -82: Performance: 107.690 0.223 +82: Performance: 7.952 3.018 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: @@ -99964,9 +100269,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 199.1 +82: Time: 0.285 0.143 199.9 82: (ns/day) (hour/ns) -82: Performance: 120.649 0.199 +82: Performance: 10.294 2.331 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: @@ -100022,13 +100327,16 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 22 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 199.1 +82: Time: 2.440 1.236 197.4 82: (ns/day) (hour/ns) -82: Performance: 112.005 0.214 +82: Performance: 1.189 20.193 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (590 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (5733 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -100082,10 +100390,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 22 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.013 198.9 +82: Time: 2.380 1.190 200.0 82: (ns/day) (hour/ns) -82: Performance: 109.994 0.218 +82: Performance: 1.234 19.445 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100139,9 +100450,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 199.2 +82: Time: 0.288 0.144 199.9 82: (ns/day) (hour/ns) -82: Performance: 165.064 0.145 +82: Performance: 10.183 2.357 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100205,9 +100516,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.009 199.3 +82: Time: 0.209 0.105 199.9 82: (ns/day) (hour/ns) -82: Performance: 157.881 0.152 +82: Performance: 14.042 1.709 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100272,9 +100583,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.012 199.1 +82: Time: 0.304 0.152 199.9 82: (ns/day) (hour/ns) -82: Performance: 117.756 0.204 +82: Performance: 9.674 2.481 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: @@ -100339,9 +100650,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.032 0.016 199.3 +82: Time: 0.988 0.494 200.0 82: (ns/day) (hour/ns) -82: Performance: 92.087 0.261 +82: Performance: 2.972 8.075 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: @@ -100406,12 +100717,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.013 199.3 +82: Time: 0.696 0.368 189.2 82: (ns/day) (hour/ns) -82: Performance: 116.438 0.206 +82: Performance: 3.990 6.015 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (664 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (5369 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -100466,9 +100777,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 199.1 +82: Time: 0.647 0.323 200.0 82: (ns/day) (hour/ns) -82: Performance: 106.030 0.226 +82: Performance: 4.541 5.285 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100522,9 +100833,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.009 198.6 +82: Time: 0.463 0.232 199.9 82: (ns/day) (hour/ns) -82: Performance: 156.561 0.153 +82: Performance: 6.344 3.783 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100579,10 +100890,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.009 199.3 +82: Time: 0.525 0.262 200.0 82: (ns/day) (hour/ns) -82: Performance: 168.072 0.143 +82: Performance: 5.596 4.289 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100638,10 +100952,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 6 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.029 0.014 199.1 +82: Time: 0.376 0.194 193.8 82: (ns/day) (hour/ns) -82: Performance: 102.317 0.235 +82: Performance: 7.574 3.169 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: @@ -100698,9 +101015,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 199.2 +82: Time: 0.049 0.025 199.2 82: (ns/day) (hour/ns) -82: Performance: 113.781 0.211 +82: Performance: 59.359 0.404 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: @@ -100757,12 +101074,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.032 0.016 199.4 +82: Time: 0.067 0.034 199.6 82: (ns/day) (hour/ns) -82: Performance: 92.041 0.261 +82: Performance: 43.579 0.551 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (587 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3869 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -100816,10 +101133,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 26 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 198.4 +82: Time: 1.999 1.014 197.2 82: (ns/day) (hour/ns) -82: Performance: 111.618 0.215 +82: Performance: 1.449 16.566 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100873,9 +101193,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 199.1 +82: Time: 0.031 0.016 198.9 82: (ns/day) (hour/ns) -82: Performance: 160.367 0.150 +82: Performance: 93.253 0.257 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100931,9 +101251,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.010 199.0 +82: Time: 0.061 0.035 172.0 82: (ns/day) (hour/ns) -82: Performance: 154.221 0.156 +82: Performance: 41.717 0.575 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100989,10 +101309,14 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 15 % of the run time was spent in domain decomposition, +82: 0 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.029 0.014 199.4 +82: Time: 0.041 0.022 188.0 82: (ns/day) (hour/ns) -82: Performance: 101.362 0.237 +82: Performance: 67.995 0.353 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: @@ -101049,9 +101373,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.013 199.2 +82: Time: 0.074 0.049 151.9 82: (ns/day) (hour/ns) -82: Performance: 116.053 0.207 +82: Performance: 30.185 0.795 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: @@ -101108,12 +101432,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 199.3 +82: Time: 0.060 0.030 199.1 82: (ns/day) (hour/ns) -82: Performance: 111.396 0.215 +82: Performance: 48.374 0.496 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (582 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (3860 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -101174,15 +101498,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.2%. -82: The balanceable part of the MD step is 55%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.1%. +82: Average load imbalance: 0.4%. +82: The balanceable part of the MD step is 54%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.032 0.016 199.1 +82: Time: 0.135 0.068 198.5 82: (ns/day) (hour/ns) -82: Performance: 91.858 0.261 +82: Performance: 21.595 1.111 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101242,15 +101566,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.5%. +82: Average load imbalance: 0.9%. 82: The balanceable part of the MD step is 55%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.3%. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: 82: +82: NOTE: 48 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 198.8 +82: Time: 0.133 0.083 160.7 82: (ns/day) (hour/ns) -82: Performance: 114.456 0.210 +82: Performance: 17.766 1.351 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101320,15 +101647,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.2%. -82: The balanceable part of the MD step is 44%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: Average load imbalance: 3.2%. +82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.5%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 198.5 +82: Time: 0.040 0.020 198.4 82: (ns/day) (hour/ns) -82: Performance: 112.340 0.214 +82: Performance: 72.485 0.331 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101399,15 +101726,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.1%. -82: The balanceable part of the MD step is 40%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: Average load imbalance: 0.7%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.3%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.034 0.017 199.1 +82: Time: 0.073 0.037 199.4 82: (ns/day) (hour/ns) -82: Performance: 85.449 0.281 +82: Performance: 40.138 0.598 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: @@ -101478,15 +101805,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.4%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.2%. +82: Average load imbalance: 3.7%. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.6%. +82: 82: +82: NOTE: 32 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.038 0.019 199.2 +82: Time: 0.185 0.112 164.6 82: (ns/day) (hour/ns) -82: Performance: 76.592 0.313 +82: Performance: 13.083 1.834 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: @@ -101557,18 +101887,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.2%. -82: The balanceable part of the MD step is 42%, load imbalance is computed from this. +82: Average load imbalance: 1.1%. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. 82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: +82: NOTE: 14 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.033 0.016 199.1 +82: Time: 0.103 0.063 162.1 82: (ns/day) (hour/ns) -82: Performance: 89.105 0.269 +82: Performance: 23.222 1.033 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (602 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2745 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -101629,15 +101962,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.1%. -82: The balanceable part of the MD step is 58%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.1%. +82: Average load imbalance: 1.5%. +82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: 82: +82: NOTE: 34 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.036 0.018 199.1 +82: Time: 0.098 0.049 199.5 82: (ns/day) (hour/ns) -82: Performance: 81.351 0.295 +82: Performance: 29.901 0.803 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101697,15 +102033,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.2%. -82: The balanceable part of the MD step is 53%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Average load imbalance: 0.5%. +82: The balanceable part of the MD step is 52%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.3%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.013 198.9 +82: Time: 0.042 0.021 194.7 82: (ns/day) (hour/ns) -82: Performance: 117.005 0.205 +82: Performance: 68.339 0.351 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101767,15 +102103,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.2%. -82: The balanceable part of the MD step is 54%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 1.4%. +82: The balanceable part of the MD step is 53%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 198.9 +82: Time: 0.049 0.024 199.3 82: (ns/day) (hour/ns) -82: Performance: 119.974 0.200 +82: Performance: 60.330 0.398 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101838,15 +102174,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.8%. -82: The balanceable part of the MD step is 46%, load imbalance is computed from this. +82: Average load imbalance: 1.6%. +82: The balanceable part of the MD step is 48%, load imbalance is computed from this. 82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.034 0.017 199.0 +82: Time: 0.050 0.025 198.8 82: (ns/day) (hour/ns) -82: Performance: 86.106 0.279 +82: Performance: 57.967 0.414 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: @@ -101909,15 +102245,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.2%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 3.5%. +82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.7%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.035 0.017 199.1 +82: Time: 0.066 0.033 199.3 82: (ns/day) (hour/ns) -82: Performance: 84.428 0.284 +82: Performance: 44.294 0.542 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: @@ -101980,18 +102316,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.2%. +82: Average load imbalance: 0.4%. 82: The balanceable part of the MD step is 51%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.034 0.017 198.7 +82: Time: 0.052 0.027 189.9 82: (ns/day) (hour/ns) -82: Performance: 84.895 0.283 +82: Performance: 53.705 0.447 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (607 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2015 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -102046,9 +102382,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.033 0.017 199.0 +82: Time: 0.055 0.029 193.8 82: (ns/day) (hour/ns) -82: Performance: 87.731 0.274 +82: Performance: 51.298 0.468 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102102,9 +102438,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 198.9 +82: Time: 0.048 0.024 199.0 82: (ns/day) (hour/ns) -82: Performance: 112.610 0.213 +82: Performance: 61.327 0.391 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102168,9 +102504,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.012 198.7 +82: Time: 0.042 0.021 199.1 82: (ns/day) (hour/ns) -82: Performance: 118.602 0.202 +82: Performance: 69.832 0.344 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102235,9 +102571,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.037 0.019 198.9 +82: Time: 0.483 0.241 199.9 82: (ns/day) (hour/ns) -82: Performance: 78.221 0.307 +82: Performance: 6.083 3.946 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: @@ -102302,9 +102638,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.107 0.054 199.5 +82: Time: 0.034 0.017 198.5 82: (ns/day) (hour/ns) -82: Performance: 27.365 0.877 +82: Performance: 86.751 0.277 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: @@ -102369,12 +102705,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.033 0.016 198.7 +82: Time: 0.046 0.023 198.2 82: (ns/day) (hour/ns) -82: Performance: 89.175 0.269 +82: Performance: 62.763 0.382 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (649 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2877 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -102429,9 +102765,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.035 0.018 198.6 +82: Time: 0.069 0.035 198.8 82: (ns/day) (hour/ns) -82: Performance: 82.581 0.291 +82: Performance: 42.168 0.569 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102484,10 +102820,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 33 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 198.2 +82: Time: 2.028 1.014 200.0 82: (ns/day) (hour/ns) -82: Performance: 113.403 0.212 +82: Performance: 1.448 16.572 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102543,9 +102882,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.012 198.7 +82: Time: 0.036 0.018 198.6 82: (ns/day) (hour/ns) -82: Performance: 118.634 0.202 +82: Performance: 80.184 0.299 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102602,9 +102941,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.037 0.019 199.2 +82: Time: 0.647 0.324 199.9 82: (ns/day) (hour/ns) -82: Performance: 78.724 0.305 +82: Performance: 4.540 5.286 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: @@ -102661,9 +103000,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.038 0.019 198.8 +82: Time: 0.045 0.023 198.5 82: (ns/day) (hour/ns) -82: Performance: 76.814 0.312 +82: Performance: 64.952 0.370 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: @@ -102720,18 +103059,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.040 0.020 198.7 +82: Time: 0.046 0.023 198.3 82: (ns/day) (hour/ns) -82: Performance: 72.279 0.332 +82: Performance: 63.827 0.376 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (632 ms) -82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (8188 ms total) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (3959 ms) +82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (55537 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 13 tests from 1 test suite ran. (8213 ms total) +82: [==========] 13 tests from 1 test suite ran. (55590 ms total) 82: [ PASSED ] 13 tests. -82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ... Passed 8.23 sec +82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ... Passed 55.63 sec test 83 Start 83: MdrunFEPTests @@ -102786,7 +103125,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -436224268 +83: Setting the LD random seed to -536903810 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -102825,12 +103164,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.104 0.052 199.8 +83: Time: 0.227 0.114 199.9 83: (ns/day) (hour/ns) -83: Performance: 34.886 0.688 +83: Performance: 15.941 1.506 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (266 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (735 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -102876,7 +103215,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -251138 +83: Setting the LD random seed to 1841815547 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -102914,12 +103253,16 @@ 83: 83: Writing final coordinates. 83: +83: NOTE: 11 % of the run time was spent in domain decomposition, +83: 0 % of the run time was spent in pair search, +83: you might want to increase nstlist (this has no effect on accuracy) +83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.078 0.039 199.8 +83: Time: 0.448 0.224 199.9 83: (ns/day) (hour/ns) -83: Performance: 46.444 0.517 +83: Performance: 8.091 2.966 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (104 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (466 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -102973,7 +103316,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -51777809 +83: Setting the LD random seed to -1216479261 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -103012,11 +103355,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.069 0.035 199.7 +83: Time: 0.127 0.064 199.8 83: (ns/day) (hour/ns) -83: Performance: 52.467 0.457 +83: Performance: 28.545 0.841 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (99 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (254 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -103055,7 +103398,7 @@ 83: neutralize your system with counter ions, possibly in combination with a 83: physiological salt concentration. 83: -83: Setting the LD random seed to -1972798749 +83: Setting the LD random seed to -305136129 83: 83: Generated 171 of the 171 non-bonded parameter combinations 83: @@ -103139,11 +103482,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.072 0.036 199.8 +83: Time: 0.130 0.065 199.9 83: (ns/day) (hour/ns) -83: Performance: 50.060 0.479 +83: Performance: 27.942 0.859 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (216 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (536 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -103182,7 +103525,7 @@ 83: neutralize your system with counter ions, possibly in combination with a 83: physiological salt concentration. 83: -83: Setting the LD random seed to -604131329 +83: Setting the LD random seed to 1441651671 83: 83: Generated 190 of the 190 non-bonded parameter combinations 83: @@ -103270,11 +103613,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.067 0.033 199.8 +83: Time: 0.109 0.055 199.8 83: (ns/day) (hour/ns) -83: Performance: 54.462 0.441 +83: Performance: 33.117 0.725 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (45 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (107 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -103325,7 +103668,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 100 steps, 0.1 ps. -83: Setting the LD random seed to -1500055042 +83: Setting the LD random seed to -402784273 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -103364,11 +103707,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.266 0.133 199.9 +83: Time: 3.850 1.925 200.0 83: (ns/day) (hour/ns) -83: Performance: 65.614 0.366 +83: Performance: 4.533 5.295 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (199 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (2292 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -103449,7 +103792,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -152322049 +83: Setting the LD random seed to -310379523 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -103486,11 +103829,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.101 0.050 199.8 +83: Time: 0.192 0.096 199.9 83: (ns/day) (hour/ns) -83: Performance: 36.041 0.666 +83: Performance: 18.864 1.272 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (115 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (247 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -103577,7 +103920,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -33575178 +83: Setting the LD random seed to -185078018 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -103614,11 +103957,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.099 0.050 199.7 +83: Time: 0.473 0.237 199.9 83: (ns/day) (hour/ns) -83: Performance: 36.480 0.658 +83: Performance: 7.668 3.130 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (116 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (412 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -103659,7 +104002,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -5775362 +83: Setting the LD random seed to 2073918555 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -103696,11 +104039,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.056 0.028 199.5 +83: Time: 0.199 0.100 199.9 83: (ns/day) (hour/ns) -83: Performance: 64.964 0.369 +83: Performance: 18.230 1.316 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (92 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (297 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -103739,11 +104082,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.022 0.011 198.9 +83: Time: 0.028 0.014 198.7 83: (ns/day) (hour/ns) -83: Performance: 166.608 0.144 +83: Performance: 130.622 0.184 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to 536084479 +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -69231123 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -103776,7 +104119,7 @@ 83: Estimate for the relative computational load of the PME mesh part: 0.88 83: 83: This run will generate roughly 0 Mb of data -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (75 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (102 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -103825,7 +104168,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -2081557577 +83: Setting the LD random seed to -1885732897 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -103862,11 +104205,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.080 0.040 199.7 +83: Time: 0.228 0.114 199.9 83: (ns/day) (hour/ns) -83: Performance: 45.112 0.532 +83: Performance: 15.884 1.511 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (105 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (198 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -103915,7 +104258,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -1443110991 +83: Setting the LD random seed to 1572813439 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -103952,17 +104295,17 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.057 0.029 199.6 +83: Time: 0.081 0.040 199.7 83: (ns/day) (hour/ns) -83: Performance: 62.994 0.381 +83: Performance: 44.846 0.535 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (93 ms) -83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1529 ms total) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (120 ms) +83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (5772 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 12 tests from 1 test suite ran. (1564 ms total) +83: [==========] 12 tests from 1 test suite ran. (5811 ms total) 83: [ PASSED ] 12 tests. -83/87 Test #83: MdrunFEPTests ............................. Passed 1.57 sec +83/87 Test #83: MdrunFEPTests ............................. Passed 5.83 sec test 84 Start 84: MdrunPullTests @@ -104020,11 +104363,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.049 0.025 199.6 +84: Time: 3.056 1.528 200.0 84: (ns/day) (hour/ns) -84: Performance: 73.675 0.326 +84: Performance: 1.187 20.212 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (123 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (2016 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -104073,11 +104416,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.048 0.024 199.6 +84: Time: 2.912 1.456 200.0 84: (ns/day) (hour/ns) -84: Performance: 76.136 0.315 +84: Performance: 1.246 19.257 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (113 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (1787 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -104129,11 +104472,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.046 0.023 199.6 +84: Time: 2.888 1.444 200.0 84: (ns/day) (hour/ns) -84: Performance: 78.895 0.304 +84: Performance: 1.256 19.101 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (108 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (1751 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -104184,17 +104527,17 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.046 0.023 199.6 +84: Time: 0.237 0.119 199.8 84: (ns/day) (hour/ns) -84: Performance: 79.451 0.302 +84: Performance: 15.268 1.572 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (108 ms) -84: [----------] 4 tests from PullTest/PullIntegrationTest (454 ms total) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (368 ms) +84: [----------] 4 tests from PullTest/PullIntegrationTest (5924 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 4 tests from 1 test suite ran. (482 ms total) +84: [==========] 4 tests from 1 test suite ran. (5970 ms total) 84: [ PASSED ] 4 tests. -84/87 Test #84: MdrunPullTests ............................ Passed 0.49 sec +84/87 Test #84: MdrunPullTests ............................ Passed 6.02 sec test 85 Start 85: MdrunRotationTests @@ -104238,7 +104581,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -203448967 +85: Setting the LD random seed to 264216569 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104255,13 +104598,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.034 0.017 199.5 +85: Time: 0.039 0.020 199.7 85: (ns/day) (hour/ns) -85: Performance: 264.157 0.091 +85: Performance: 229.804 0.104 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (22 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (36 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 85: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104295,7 +104638,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -402735138 +85: Setting the LD random seed to -958007713 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104312,13 +104655,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.039 0.020 199.5 +85: Time: 0.071 0.036 199.6 85: (ns/day) (hour/ns) -85: Performance: 227.702 0.105 +85: Performance: 125.570 0.191 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (23 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (45 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 85: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104352,7 +104695,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -2150402 +85: Setting the LD random seed to -555020938 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104369,13 +104712,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.034 0.017 199.6 +85: Time: 0.035 0.018 199.4 85: (ns/day) (hour/ns) -85: Performance: 264.933 0.091 +85: Performance: 253.992 0.094 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (20 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (29 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 85: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104409,7 +104752,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 2079281011 +85: Setting the LD random seed to 2113928311 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104426,13 +104769,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.031 0.015 199.5 +85: Time: 0.048 0.024 199.8 85: (ns/day) (hour/ns) -85: Performance: 292.207 0.082 +85: Performance: 185.571 0.129 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (19 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (30 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 85: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104466,7 +104809,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -537179721 +85: Setting the LD random seed to -553691139 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104483,13 +104826,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.031 0.016 199.5 +85: Time: 0.100 0.050 199.7 85: (ns/day) (hour/ns) -85: Performance: 285.921 0.084 +85: Performance: 89.615 0.268 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (19 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (55 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 85: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104523,7 +104866,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -958939155 +85: Setting the LD random seed to -683819017 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104540,13 +104883,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.033 0.016 199.5 +85: Time: 0.053 0.027 199.5 85: (ns/day) (hour/ns) -85: Performance: 274.408 0.087 +85: Performance: 168.626 0.142 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (20 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (31 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 85: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104580,7 +104923,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 982237145 +85: Setting the LD random seed to -1317800962 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104597,13 +104940,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.032 0.016 199.5 +85: Time: 0.118 0.059 199.8 85: (ns/day) (hour/ns) -85: Performance: 282.547 0.085 +85: Performance: 76.295 0.315 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (19 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (66 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 85: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104637,7 +104980,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -285271393 +85: Setting the LD random seed to -687948130 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104654,13 +104997,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.015 199.6 +85: Time: 0.052 0.026 199.6 85: (ns/day) (hour/ns) -85: Performance: 301.854 0.080 +85: Performance: 172.264 0.139 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (18 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (31 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 85: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104694,7 +105037,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 2146893659 +85: Setting the LD random seed to 1321072627 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104711,13 +105054,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.031 0.015 199.5 +85: Time: 0.038 0.019 199.6 85: (ns/day) (hour/ns) -85: Performance: 292.289 0.082 +85: Performance: 233.411 0.103 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (19 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (35 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 85: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104751,7 +105094,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -270606481 +85: Setting the LD random seed to 1896607679 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104768,13 +105111,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.031 0.015 199.5 +85: Time: 0.531 0.265 199.9 85: (ns/day) (hour/ns) -85: Performance: 292.898 0.082 +85: Performance: 16.926 1.418 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (19 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (281 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 85: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104808,7 +105151,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -134403331 +85: Setting the LD random seed to -67130401 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104825,13 +105168,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.015 199.6 +85: Time: 0.088 0.044 199.5 85: (ns/day) (hour/ns) -85: Performance: 296.460 0.081 +85: Performance: 102.217 0.235 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (19 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (97 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 85: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104865,7 +105208,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -152495781 +85: Setting the LD random seed to -268518274 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104882,19 +105225,19 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.036 0.018 199.5 +85: Time: 0.055 0.028 199.4 85: (ns/day) (hour/ns) -85: Performance: 247.305 0.097 +85: Performance: 161.540 0.149 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (22 ms) -85: [----------] 12 tests from RotationWorks/RotationTest (244 ms total) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (54 ms) +85: [----------] 12 tests from RotationWorks/RotationTest (796 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 12 tests from 1 test suite ran. (275 ms total) +85: [==========] 12 tests from 1 test suite ran. (840 ms total) 85: [ PASSED ] 12 tests. -85/87 Test #85: MdrunRotationTests ........................ Passed 0.28 sec +85/87 Test #85: MdrunRotationTests ........................ Passed 0.87 sec test 86 Start 86: MdrunSimulatorComparison @@ -104907,7 +105250,7 @@ 86: 86: YOU HAVE 82 DISABLED TESTS 86: -86/87 Test #86: MdrunSimulatorComparison .................. Passed 0.01 sec +86/87 Test #86: MdrunSimulatorComparison .................. Passed 0.02 sec test 87 Start 87: MdrunVirtualSiteTests @@ -104976,24 +105319,24 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. -87: The balanceable part of the MD step is 32%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 4.1%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 199.5 +87: Time: 0.037 0.019 199.1 87: (ns/day) (hour/ns) -87: Performance: 59.270 0.405 +87: Performance: 41.281 0.581 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: trr version: GMX_trn_file (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (18 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (36 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -105047,23 +105390,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.4%. -87: The balanceable part of the MD step is 24%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 37%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 71 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.029 0.014 199.4 +87: Time: 0.042 0.041 102.7 87: (ns/day) (hour/ns) -87: Performance: 53.845 0.446 +87: Performance: 18.929 1.268 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (18 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (103 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -105118,23 +105461,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. +87: Average load imbalance: 2.9%. 87: The balanceable part of the MD step is 33%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 199.3 +87: Time: 0.544 0.272 200.0 87: (ns/day) (hour/ns) -87: Performance: 66.385 0.362 +87: Performance: 2.859 8.395 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (15 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (281 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -105195,18 +105538,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 15 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.011 199.5 +87: Time: 0.841 0.421 200.0 87: (ns/day) (hour/ns) -87: Performance: 67.652 0.355 +87: Performance: 1.849 12.979 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (18 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (1029 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -105267,18 +105614,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 15 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 10 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 199.0 +87: Time: 0.853 0.426 200.0 87: (ns/day) (hour/ns) -87: Performance: 69.154 0.347 +87: Performance: 1.824 13.160 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (18 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (1029 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -105339,18 +105690,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 199.3 +87: Time: 0.043 0.022 199.5 87: (ns/day) (hour/ns) -87: Performance: 64.642 0.371 +87: Performance: 35.836 0.670 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (19 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (61 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -105416,18 +105767,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 15 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.011 199.3 +87: Time: 0.844 0.422 200.0 87: (ns/day) (hour/ns) -87: Performance: 68.233 0.352 +87: Performance: 1.843 13.025 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (18 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (1058 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -105497,14 +105852,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 199.1 +87: Time: 0.031 0.016 199.3 87: (ns/day) (hour/ns) -87: Performance: 63.286 0.379 +87: Performance: 49.515 0.485 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (19 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (162 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -105570,18 +105925,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 56 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 199.1 +87: Time: 0.031 0.016 198.9 87: (ns/day) (hour/ns) -87: Performance: 65.732 0.365 +87: Performance: 49.517 0.485 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (19 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (63 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -105636,23 +105991,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 5.0%. -87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.7%. +87: Average load imbalance: 0.1%. +87: The balanceable part of the MD step is 36%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.0%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 54 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 199.3 +87: Time: 0.029 0.015 198.7 87: (ns/day) (hour/ns) -87: Performance: 66.398 0.361 +87: Performance: 52.777 0.455 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (15 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (28 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -105706,23 +106061,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.0%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 1.0%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 65 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 199.4 +87: Time: 0.049 0.025 197.0 87: (ns/day) (hour/ns) -87: Performance: 65.935 0.364 +87: Performance: 30.973 0.775 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (15 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (68 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -105789,14 +106144,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 199.4 +87: Time: 0.038 0.019 199.6 87: (ns/day) (hour/ns) -87: Performance: 66.131 0.363 +87: Performance: 40.881 0.587 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (18 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (95 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -105857,18 +106212,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 198.5 +87: Time: 0.041 0.021 199.5 87: (ns/day) (hour/ns) -87: Performance: 66.710 0.360 +87: Performance: 37.789 0.635 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (18 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (45 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -105931,18 +106286,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 12 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 199.3 +87: Time: 1.087 0.544 200.0 87: (ns/day) (hour/ns) -87: Performance: 63.669 0.377 +87: Performance: 1.430 16.781 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (19 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (1160 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -106003,18 +106362,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 70 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.013 199.3 +87: Time: 0.068 0.034 199.2 87: (ns/day) (hour/ns) -87: Performance: 61.887 0.388 +87: Performance: 22.823 1.052 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (19 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (58 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -106077,18 +106436,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 72 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 199.5 +87: Time: 0.052 0.026 199.2 87: (ns/day) (hour/ns) -87: Performance: 65.891 0.364 +87: Performance: 29.630 0.810 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (18 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (47 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -106149,18 +106508,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 199.4 +87: Time: 0.030 0.015 198.7 87: (ns/day) (hour/ns) -87: Performance: 64.514 0.372 +87: Performance: 51.732 0.464 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (19 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (99 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -106225,14 +106584,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 199.4 +87: Time: 0.034 0.017 199.5 87: (ns/day) (hour/ns) -87: Performance: 63.519 0.378 +87: Performance: 45.825 0.524 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (19 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (60 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -106305,18 +106664,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 54 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 199.5 +87: Time: 0.043 0.021 198.9 87: (ns/day) (hour/ns) -87: Performance: 67.287 0.357 +87: Performance: 36.341 0.660 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (21 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (111 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -106377,18 +106736,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 53 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 199.4 +87: Time: 0.043 0.022 198.8 87: (ns/day) (hour/ns) -87: Performance: 63.871 0.376 +87: Performance: 36.109 0.665 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (22 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (84 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -106449,18 +106808,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 199.3 +87: Time: 0.032 0.016 199.1 87: (ns/day) (hour/ns) -87: Performance: 64.314 0.373 +87: Performance: 47.708 0.503 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (22 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (73 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -106473,25 +106832,25 @@ 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (399 ms total) +87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (5772 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 37 tests from 2 test suites ran. (435 ms total) +87: [==========] 37 tests from 2 test suites ran. (5800 ms total) 87: [ PASSED ] 37 tests. -87/87 Test #87: MdrunVirtualSiteTests ..................... Passed 0.45 sec +87/87 Test #87: MdrunVirtualSiteTests ..................... Passed 5.82 sec 100% tests passed, 0 tests failed out of 87 Label Time Summary: -GTest = 97.89 sec*proc (85 tests) -IntegrationTest = 48.07 sec*proc (28 tests) -MpiTest = 60.50 sec*proc (21 tests) -QuickGpuTest = 12.05 sec*proc (20 tests) -SlowGpuTest = 74.64 sec*proc (14 tests) -SlowTest = 46.32 sec*proc (13 tests) -UnitTest = 3.50 sec*proc (44 tests) +GTest = 598.80 sec*proc (85 tests) +IntegrationTest = 320.56 sec*proc (28 tests) +MpiTest = 463.61 sec*proc (21 tests) +QuickGpuTest = 110.35 sec*proc (20 tests) +SlowGpuTest = 459.75 sec*proc (14 tests) +SlowTest = 266.67 sec*proc (13 tests) +UnitTest = 11.57 sec*proc (44 tests) -Total Test time (real) = 57.25 sec +Total Test time (real) = 291.08 sec /usr/bin/make -j12 -C build/basic-dp tests make[1]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.4 -B/build/reproducible-path/gromacs-2024.4/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 @@ -106503,101 +106862,101 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/src/gtest-all.cc make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[4]: Nothing to be done for 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src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 0%] Built target mdrun_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 0%] Built target scanner make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -[ 0%] Built target scanner -[ 0%] Built target lmfit_objlib +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" [ 1%] Built target tng_io_obj -[ 1%] Built target mdrun_objlib -[ 1%] Built target linearalgebra +[ 4%] Built target thread_mpi +[ 4%] Built target lmfit_objlib +[ 4%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling 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'/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 5%] Built target energyanalysis make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' @@ -106635,39 +106994,39 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' [ 62%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make 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Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 65%] Built target gmxapi [ 65%] Built target argon-forces-integration [ 66%] Built target methane-water-integration cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 @@ -106729,95 +107088,96 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvars.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include 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src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/testutils/tests/mpitest.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/testsystems.cpp -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/interactivetest.cpp.o -MF CMakeFiles/testutils-test.dir/interactivetest.cpp.o.d -o CMakeFiles/testutils-test.dir/interactivetest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/tests/interactivetest.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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'/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/awh_setup.cpp /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src 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/build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/calcvir.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp [ 68%] Built target utility-mpi-test /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' @@ -106826,41 +107186,32 @@ /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include 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src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/tests/electricfield.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' [ 68%] Built target testutils-mpi-test -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/bonded.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c 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/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/biasgrid.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/simulatorcomparison.cpp [ 68%] Built target applied_forces-test -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/exclusions.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/simulatorcomparison.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/bonded.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/tests/testasserts_tests.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 @@ -106868,23 +107219,88 @@ /usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' [ 68%] Built target nblib_test_infrastructure -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/mock_helptopic.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -DGMX_CP2K=0 -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmmforceprovider.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/biasstate.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constrtestrunners.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 68%] Built target testutils-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/pairs.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/position_restraints.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/bitmask128.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 68%] Built target colvars_applied_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/cstringutil.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 68%] Built target qmmm_applied_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/ebin.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 68%] Built target density_fitting_applied_forces-test +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/exclusions.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/defaultinitializationallocator.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/enumerationhelpers.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 68%] Built target mdrun_test_infrastructure +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernelsetup.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix 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/build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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'/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constrtestrunners.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake -cd 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"CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 -/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests/localatomsetmanager.cpp -[ 68%] Built target onlinehelp-test-shared +[ 68%] Built target listed_forces-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" @@ -106915,24 +107319,23 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests/haloexchange_mpi.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 68%] Built target testutils-test /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/biassharing.cpp /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmebsplinetest.cpp -cd 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests/localatomsetmanager.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 68%] Built target density_fitting_applied_forces-test +[ 68%] Built target nbnxm-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/expanded.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmegathertest.cpp /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" @@ -106940,11 +107343,15 @@ /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fft/tests/fft.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/freeenergyparameters.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 68%] Built target colvars_applied_forces-test +[ 68%] Built target onlinehelp-test-shared /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" @@ -106952,57 +107359,65 @@ /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/clfftinitializer.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/biasstate.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/energydrifttracker.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 68%] Built target domdec-test +[ 69%] Built target awh-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/device_availability.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -MF CMakeFiles/hardware-test.dir/cpuinfo.cpp.o.d -o CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/tests/cpuinfo.cpp -cd 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/logger.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 69%] Built target domdec-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pme.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 68%] Built target mdrun_test_infrastructure +[ 72%] Built target fft-test /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" 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src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernelsetup.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/arrayrefwithpadding.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 68%] Built target qmmm_applied_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/parrinellorahman.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/physicalnodecommunicator.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -MF CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/devicetransfers.cpp /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/device_buffer.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmegathertest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -MF 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" @@ -107010,29 +107425,25 @@ /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests/accessor_policy.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -MF CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/hostallocator.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/booltype.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extents.cpp.o -MF CMakeFiles/mdspan-test.dir/extents.cpp.o.d -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests/extents.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 -cd 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 70%] Built target fft-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/boxmatrix.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/tests/mockhardwaretopology.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/enerdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/enerdata.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/range.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extents.cpp.o -MF CMakeFiles/mdspan-test.dir/extents.cpp.o.d -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests/extents.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 70%] Built target nbnxm-test +[ 72%] Built target ewald-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/strconvert.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/settletestdata.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/coordinatetransformation.cpp /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" @@ -107040,54 +107451,71 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/helpformat.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 70%] Built target mdrunutility-test-shared +[ 72%] Built target mdrunutility-test-shared +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/settletestrunners.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/helpwritercontext.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 72%] Built target hardware-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include 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src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/gpueventsynchronizer.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/stringutil.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/checkpointdata.cpp /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 72%] Built target onlinehelp-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/forcebuffers.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/textreader.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/simulationsignal.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/typetraits.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/filenameoption.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external 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/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" 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/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/multipletimestepping.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/friction_metric.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests/mshift.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/exponentialmovingaverage.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c 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/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/filenameoption.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd 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/build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/tables/tests/splinetable.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/defaultinitializationallocator.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 72%] Built target awh-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/normaldistribution.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/updategroupscog.cpp /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/filenameoptionmanager.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/tests/usergpuids.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests/pbc.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/seed.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/gausstransform.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 72%] Built target restraintpotential-test +[ 72%] Built target mdtypes-test /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/timing/tests 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests/pbcenums.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/timing/tests/timing.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/option.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/threefry.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/mdgpugraph.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 72%] Built target gpu_utils-test +[ 73%] Built target utility-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" @@ -107171,16 +107590,20 @@ /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/atoms.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/normaldistribution.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/fixedcapacityvector.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/exclusionblocks.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/uniformintdistribution.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 74%] Built target taskassignment-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/idef.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 72%] Built target pbcutil-test +[ 74%] Built target timing-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" @@ -107188,12 +107611,26 @@ /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd 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/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/tests/pull.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmetestcommon.cpp -cd 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/build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/mtop.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/symtab.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/uniformrealdistribution.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 72%] Built target timing-test +[ 74%] Built target table-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" @@ -107201,14 +107638,17 @@ /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/base.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/seed.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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77%] Built target mdlib-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -MF CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o.d -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/bootstrap_loadstore.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/matrix.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lmuparser -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 73%] Built target taskassignment-test +[ 77%] Built target pull-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" @@ -107216,21 +107656,11 @@ /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/tabulatednormaldistribution.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 73%] Built target pull-test /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" @@ -107238,24 +107668,11 @@ /usr/bin/make -f 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/idef.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/gausstransform.cpp -cd 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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CMakeFiles/compat-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/compat/tests/pointers.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -[ 73%] Built target table-test +[ 78%] Built target random-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/editconf.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" 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src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/genconf.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/optimization.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF 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'/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -[ 73%] Built target ewald-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/tests/gmx_chi.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 78%] Built target compat-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/scalar_util.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/scalar_math.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 80%] Built target topology-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" @@ -107282,33 +107711,26 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/multipletimestepping.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" @@ -107316,15 +107738,9 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/invertmatrix.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 73%] Built target pdb2gmx2-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" @@ -107333,7 +107749,7 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/autocorr.cpp.o -MF CMakeFiles/correlations-test.dir/autocorr.cpp.o.d -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/tests/autocorr.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 73%] Built target mdtypes-test +[ 81%] Built target gmxana-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" @@ -107341,24 +107757,24 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/datatest.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 73%] Built target gmxana-test +[ 81%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" 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src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp +cd 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-DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include 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-DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_memory.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 74%] Built target random-test +[ 81%] Built target pdb2gmx2-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" @@ -107367,29 +107783,17 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/energyterm.cpp cd 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/topdirs.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 74%] Built target pdb2gmx3-test +[ 82%] Built target pdb2gmx3-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 82%] Built target energyanalysis-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o -c 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"CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 76%] Built target topology-test +[ 84%] Built target gmxpreprocess-test /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 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'/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/range.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/densityfittingmodule.cpp -[ 78%] Built target options-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/poscalc.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend +[ 85%] Built target analysisdata-test-shared +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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'/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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&& /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/wholemoleculetransform.cpp -cd 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../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/topdirs.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 78%] Built target mdrun-output-test -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/outputfiles.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 85%] Built target tool-test cd 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/template_mp.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 78%] Built target tool-test +[ 86%] Built target math-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/initialconstraints.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/dispersion_correction.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/termination.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 80%] Built target gmxpreprocess-test +[ 86%] Built target mdrun-output-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" @@ -107549,7 +107956,7 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/minimize.cpp.o -MF CMakeFiles/minimize-test.dir/minimize.cpp.o.d -o CMakeFiles/minimize-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/minimize.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 80%] Built target mdrun-modules-test +[ 86%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" @@ -107557,13 +107964,20 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/nonbonded_bench.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" 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../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd4_floatingpoint.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/timecontrol.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/normalmodes.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/ewaldsurfaceterm.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/textreader.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 82%] Built target mdlib-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" @@ 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" @@ -107608,15 +108005,8 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/readinp.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/rerun.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 84%] Built target minimize-test +[ 86%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" @@ -107624,21 +108014,38 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -[ 84%] Built target mdrun-single-rank-algorithms-test +[ 88%] Built target mdrun-io-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multisimtest.cpp +[ 89%] Built target mdrun-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/replicaexchange_equivalence.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include 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src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/replicaexchange.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 84%] Built target coordinateio-test +[ 89%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" @@ -107646,67 +108053,34 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/termination.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/vectypes.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/replicaexchange.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 -[ 88%] Built target math-test +[ 89%] Built target mdrun-non-integrator-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions.cpp -[ 88%] Built target mdrun-multisim-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" @@ -107714,19 +108088,17 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/freeenergy.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 88%] Built target mdrun-mpi-pme-test +[ 89%] Built target fileio-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_constraints.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/pull.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 88%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -107734,10 +108106,12 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 89%] Built target mdrun-multisim-replex-test +[ 89%] Built target mdrun-multisim-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -107745,35 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CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_basic.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include 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CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 89%] Built target mdrun-non-integrator-test +[ 89%] Built target mdrun-mpi-pme-test cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_basic.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src 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"CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 90%] Built target mdrun-multisim-replex-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_coupling.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -[ 89%] Built target mdrun-multisim-replex-equivalence-test -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +[ 90%] Built target mdrun-fep-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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"CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow/tests/workflow.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include 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/build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 90%] Built target mdrun-test +[ 90%] Built target mdrun-coordination-basic-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" -[ 90%] Built target mdrun-rotation-test -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/runner.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/tpr.cpp +[ 90%] Built target mdrun-simulator-comparison-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/status.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 90%] Built target mdrun-fep-test +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend +[ 90%] Built target mdrun-multisim-replex-equivalence-test +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/tpr.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 90%] Built target mdrun-simulator-comparison-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend +[ 90%] Built target mdrun-coordination-coupling-test make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/nbkernelsystem.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/bondtypes.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/runner.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/listedtesthelpers.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/particletype.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 90%] Built target mdrun-coordination-basic-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 93%] Built target mdrun-pull-test /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend +[ 93%] Built target nblib-tpr-test make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/system.cpp /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/kernels.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests/setup.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 90%] Built target mdrun-coordination-coupling-test +[ 93%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/version.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 93%] Built target nblib-integrator-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests/traits.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/pbcholder.cpp /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" @@ -107877,8 +108278,7 @@ /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 90%] Built target mdrun-coordination-constraints-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/molecules.cpp /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" @@ -107886,15 +108286,26 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/nbkernelsystem.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/threadaffinity.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_d.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests/traits.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -[ 92%] Built target workflow-details-test +[ 93%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 93%] Built target nblib-integration-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/calculator.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 93%] Built target nblib-util-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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/build/reproducible-path/gromacs-2024.4/api/nblib/tests/nbnxmsetup.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlineparser.cpp /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" @@ -107902,13 +108313,20 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/conversions.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/shiftforces.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/filenm.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" @@ -107916,8 +108334,12 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/analysisdata.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/arraydata.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/pargs.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 93%] Built target nblib-tpr-test +[ 94%] Built target mdrunutility-mpi-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -107925,107 +108347,48 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp -[ 94%] Built target mdrunutility-mpi-test -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/kernels.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 94%] Built target gmxapi-test -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/typetests.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/hbond.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/msd.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 96%] Built target commandline-test cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" 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"CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 97%] Built target nblib-listed-forces-test cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 97%] Built target nblib-setup-test +[ 98%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -108034,15 +108397,11 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 97%] Built target nblib-tests +[ 98%] Built target nblib-tests cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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"CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 98%] Built target trajectoryanalysis-test -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[100%] Built target nblib-listed-forces-test +[100%] Built target trajectoryanalysis-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -108109,7 +108468,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -8987668 +1: Setting the LD random seed to -614989889 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -108132,10 +108491,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 1.277 0.638 200.0 +1: Time: 0.496 0.248 199.9 1: (ns/day) (hour/ns) -1: Performance: 0.793 30.264 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (825 ms) +1: Performance: 2.040 11.763 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (830 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -108168,7 +108527,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1218969609 +1: Setting the LD random seed to -12817 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -108191,10 +108550,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.034 0.017 199.4 +1: Time: 0.052 0.026 199.5 1: (ns/day) (hour/ns) -1: Performance: 29.956 0.801 -1: [ OK ] GmxApiTest.RunnerBasicMD (182 ms) +1: Performance: 19.352 1.240 +1: [ OK ] GmxApiTest.RunnerBasicMD (422 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -108231,7 +108590,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -7012498 +1: Setting the LD random seed to 2147474295 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -108254,9 +108613,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.032 0.016 199.6 +1: Time: 0.043 0.022 199.4 1: (ns/day) (hour/ns) -1: Performance: 223.512 0.107 +1: Performance: 162.559 0.148 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 @@ -108275,10 +108634,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.033 0.016 199.4 +1: Time: 0.048 0.024 199.5 1: (ns/day) (hour/ns) -1: Performance: 214.822 0.112 -1: [ OK ] GmxApiTest.RunnerReinitialize (187 ms) +1: Performance: 147.601 0.163 +1: [ OK ] GmxApiTest.RunnerReinitialize (449 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -108311,7 +108670,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -541328073 +1: Setting the LD random seed to -318901513 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -108334,9 +108693,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.035 0.017 199.4 +1: Time: 0.045 0.023 199.4 1: (ns/day) (hour/ns) -1: Performance: 29.198 0.822 +1: Performance: 22.234 1.079 1: trr version: GMX_trn_file (double precision) 1: 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) @@ -108376,11 +108735,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.031 0.015 199.7 +1: Time: 0.042 0.021 199.6 1: (ns/day) (hour/ns) -1: Performance: 32.810 0.731 +1: Performance: 24.154 0.994 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (176 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (427 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -108415,7 +108774,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -291537085 +1: Setting the LD random seed to -302425601 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -108438,9 +108797,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.033 0.016 199.4 +1: Time: 0.066 0.033 199.5 1: (ns/day) (hour/ns) -1: Performance: 51.525 0.466 +1: Performance: 25.445 0.943 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -108459,10 +108818,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.033 0.017 199.4 +1: Time: 0.033 0.017 199.3 1: (ns/day) (hour/ns) -1: Performance: 20.185 1.189 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (222 ms) +1: Performance: 20.079 1.195 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (453 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -108481,7 +108840,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -805349731 +1: Setting the LD random seed to 1340059391 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -108500,17 +108859,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (101 ms) +1: [ OK ] GmxApiTest.SystemConstruction (298 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (1697 ms total) +1: [----------] 9 tests from GmxApiTest (2882 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (1721 ms total) +1: [==========] 9 tests from 1 test suite ran. (3053 ms total) 1: [ PASSED ] 9 tests. - 1/87 Test #1: GmxapiExternalInterfaceTests .............. Passed 1.74 sec + 1/87 Test #1: GmxapiExternalInterfaceTests .............. Passed 3.28 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -108538,7 +108897,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to 2080018367 +2: Setting the LD random seed to -42270737 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -108557,7 +108916,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (107 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (250 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -108576,7 +108935,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -537284289 +2: Setting the LD random seed to -151259153 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -108595,13 +108954,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (104 ms) -2: [----------] 2 tests from GmxApiTest (211 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (223 ms) +2: [----------] 2 tests from GmxApiTest (474 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (242 ms total) +2: [==========] 2 tests from 1 test suite ran. (506 ms total) 2: [ PASSED ] 2 tests. - 2/87 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.25 sec + 2/87 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.53 sec test 3 Start 3: NbLibListedForcesTests @@ -108620,14 +108979,14 @@ 3: [ RUN ] NBlibTest.ListedForceBuffer 3: [ OK ] NBlibTest.ListedForceBuffer (0 ms) 3: [ RUN ] NBlibTest.ListedForceCalculatorCanConstruct -3: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (0 ms) +3: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (1 ms) 3: [ RUN ] NBlibTest.GmxToNblibConversionAllTypes -3: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (0 ms) +3: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (5 ms) 3: [ RUN ] NBlibTest.EndToEndListedComparison 3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (11 ms) -3: [----------] 8 tests from NBlibTest (11 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (15 ms) +3: [----------] 8 tests from NBlibTest (22 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -108654,7 +109013,7 @@ 3: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesRestrictedAngleTest 3: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms) -3: [----------] 7 tests from ThreeCenter (0 ms total) +3: [----------] 7 tests from ThreeCenter (3 ms total) 3: 3: [----------] 5 tests from TwoCenter 3: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest @@ -108667,7 +109026,7 @@ 3: [ OK ] TwoCenter.ListedForcesMorseBondTest (0 ms) 3: [ RUN ] TwoCenter.ListedForcesFeneBondTest 3: [ OK ] TwoCenter.ListedForcesFeneBondTest (0 ms) -3: [----------] 5 tests from TwoCenter (0 ms total) +3: [----------] 5 tests from TwoCenter (2 ms total) 3: 3: [----------] 5 tests from ListedExampleData 3: [ RUN ] ListedExampleData.ComputeHarmonicBondForces @@ -108680,7 +109039,7 @@ 3: [ OK ] ListedExampleData.CanReduceForces (0 ms) 3: [ RUN ] ListedExampleData.CanReduceEnergies 3: [ OK ] ListedExampleData.CanReduceEnergies (0 ms) -3: [----------] 5 tests from ListedExampleData (0 ms total) +3: [----------] 5 tests from ListedExampleData (2 ms total) 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading @@ -108765,9 +109124,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (13 ms total) +3: [==========] 44 tests from 22 test suites ran. (33 ms total) 3: [ PASSED ] 44 tests. - 3/87 Test #3: NbLibListedForcesTests .................... Passed 0.02 sec + 3/87 Test #3: NbLibListedForcesTests .................... Passed 0.05 sec test 4 Start 4: NbLibSamplesTestArgon @@ -108778,7 +109137,7 @@ 4: final forces on particle 0: x -0.412988 y -1.098243 z -0.113189 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 4: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 4/87 Test #4: NbLibSamplesTestArgon ..................... Passed 0.01 sec + 4/87 Test #4: NbLibSamplesTestArgon ..................... Passed 0.02 sec test 5 Start 5: NbLibSamplesTestMethaneWater @@ -108787,7 +109146,7 @@ 5: Test timeout computed to be: 1500 5: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 5: final position of particle 9: x 77.358372 y 5.325207 z -80.600064 - 5/87 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.01 sec + 5/87 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.02 sec test 6 Start 6: NbLibUtilTests @@ -108838,7 +109197,7 @@ 6: [----------] 10 tests from NblibTraitsUtils (0 ms total) 6: 6: [----------] Global test environment tear-down -6: [==========] 16 tests from 2 test suites ran. (0 ms total) +6: [==========] 16 tests from 2 test suites ran. (1 ms total) 6: [ PASSED ] 16 tests. 6/87 Test #6: NbLibUtilTests ............................ Passed 0.01 sec test 7 @@ -108889,7 +109248,7 @@ 7: [ RUN ] NBlibTest.AtWorks 7: [ OK ] NBlibTest.AtWorks (0 ms) 7: [ RUN ] NBlibTest.AtThrows -7: [ OK ] NBlibTest.AtThrows (0 ms) +7: [ OK ] NBlibTest.AtThrows (2 ms) 7: [ RUN ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass 7: [ OK ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass (0 ms) 7: [ RUN ] NBlibTest.MoleculeDontThrowsSameParticleTypeNameDifferentMass @@ -108934,7 +109293,7 @@ 7: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 7: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 7: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -7: [----------] 41 tests from NBlibTest (1 ms total) +7: [----------] 41 tests from NBlibTest (4 ms total) 7: 7: [----------] 15 tests from NbnxmSetupTest 7: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -108975,7 +109334,7 @@ 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 57 tests from 3 test suites ran. (1 ms total) +7: [==========] 57 tests from 3 test suites ran. (4 ms total) 7: [ PASSED ] 57 tests. 7/87 Test #7: NbLibSetupTests ........................... Passed 0.05 sec test 8 @@ -109020,7 +109379,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (17 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (8 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -109064,7 +109423,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (15 ms) +8: [ OK ] TprReaderTest.Spc2Reads (10 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -109098,7 +109457,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (16 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (8 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -109132,13 +109491,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (16 ms) -8: [----------] 4 tests from TprReaderTest (65 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (14 ms) +8: [----------] 4 tests from TprReaderTest (41 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (94 ms total) +8: [==========] 4 tests from 1 test suite ran. (80 ms total) 8: [ PASSED ] 4 tests. - 8/87 Test #8: NbLibTprTests ............................. Passed 0.11 sec + 8/87 Test #8: NbLibTprTests ............................. Passed 0.09 sec test 9 Start 9: NbLibIntegrationTests @@ -109188,12 +109547,12 @@ 9: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 9: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -9: [----------] 20 tests from NBlibTest (2 ms total) +9: [----------] 20 tests from NBlibTest (7 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 20 tests from 1 test suite ran. (2 ms total) +9: [==========] 20 tests from 1 test suite ran. (7 ms total) 9: [ PASSED ] 20 tests. - 9/87 Test #9: NbLibIntegrationTests ..................... Passed 0.01 sec + 9/87 Test #9: NbLibIntegrationTests ..................... Passed 0.02 sec test 10 Start 10: NbLibIntegratorTests @@ -109221,7 +109580,7 @@ 11: [----------] Global test environment set-up. 11: [----------] 10 tests from InteractiveTestHelperTest 11: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession -11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) +11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (5 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 11: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput @@ -109240,7 +109599,7 @@ 11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -11: [----------] 10 tests from InteractiveTestHelperTest (1 ms total) +11: [----------] 10 tests from InteractiveTestHelperTest (7 ms total) 11: 11: [----------] 34 tests from ReferenceDataTest 11: [ RUN ] ReferenceDataTest.HandlesSimpleData @@ -109288,7 +109647,7 @@ 11: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace 11: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesEmptyStrings -11: [ OK ] ReferenceDataTest.HandlesEmptyStrings (0 ms) +11: [ OK ] ReferenceDataTest.HandlesEmptyStrings (2 ms) 11: [ RUN ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock 11: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSequenceItemIndices @@ -109311,7 +109670,7 @@ 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 34 tests from ReferenceDataTest (2 ms total) +11: [----------] 34 tests from ReferenceDataTest (8 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -109350,12 +109709,12 @@ 11: [ OK ] XvgTests.CheckExtra (0 ms) 11: [ RUN ] XvgTests.ReadIncorrect 11: [ OK ] XvgTests.ReadIncorrect (0 ms) -11: [----------] 4 tests from XvgTests (0 ms total) +11: [----------] 4 tests from XvgTests (1 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 59 tests from 5 test suites ran. (4 ms total) +11: [==========] 59 tests from 5 test suites ran. (16 ms total) 11: [ PASSED ] 59 tests. -11/87 Test #11: TestUtilsUnitTests ........................ Passed 0.01 sec +11/87 Test #11: TestUtilsUnitTests ........................ Passed 0.05 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -109366,13 +109725,13 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (0 ms) -12: [----------] 1 test from MpiSelfTest (0 ms total) +12: [ OK ] MpiSelfTest.Runs (3 ms) +12: [----------] 1 test from MpiSelfTest (3 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (0 ms total) +12: [==========] 1 test from 1 test suite ran. (3 ms total) 12: [ PASSED ] 1 test. -12/87 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.01 sec +12/87 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.03 sec test 13 Start 13: UtilityUnitTests @@ -109977,14 +110336,14 @@ 13: [ RUN ] FixedCapacityVectorTest.EmplaceBackWorks 13: [ OK ] FixedCapacityVectorTest.EmplaceBackWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.AtThrows -13: [ OK ] FixedCapacityVectorTest.AtThrows (0 ms) +13: [ OK ] FixedCapacityVectorTest.AtThrows (1 ms) 13: [ RUN ] FixedCapacityVectorTest.IteratorWorks 13: [ OK ] FixedCapacityVectorTest.IteratorWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.ReverseIteratorWorks 13: [ OK ] FixedCapacityVectorTest.ReverseIteratorWorks (0 ms) 13: [ RUN ] FixedCapacityVectorTest.ZeroCapacityWorks 13: [ OK ] FixedCapacityVectorTest.ZeroCapacityWorks (0 ms) -13: [----------] 9 tests from FixedCapacityVectorTest (0 ms total) +13: [----------] 9 tests from FixedCapacityVectorTest (1 ms total) 13: 13: [----------] 5 tests from InMemorySerializerTest 13: [ RUN ] InMemorySerializerTest.Roundtrip @@ -110003,12 +110362,12 @@ 13: [ RUN ] KeyValueTreeSerializerTest.EmptyTree 13: [ OK ] KeyValueTreeSerializerTest.EmptyTree (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.SimpleObject -13: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) +13: [ OK ] KeyValueTreeSerializerTest.SimpleObject (2 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays 13: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 13: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) -13: [----------] 4 tests from KeyValueTreeSerializerTest (0 ms total) +13: [----------] 4 tests from KeyValueTreeSerializerTest (4 ms total) 13: 13: [----------] 7 tests from TreeValueTransformTest 13: [ RUN ] TreeValueTransformTest.SimpleTransforms @@ -110020,17 +110379,17 @@ 13: [ RUN ] TreeValueTransformTest.ObjectFromString 13: [ OK ] TreeValueTransformTest.ObjectFromString (0 ms) 13: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings -13: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) +13: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (1 ms) 13: [ RUN ] TreeValueTransformTest.ScopedTransformRules 13: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 13: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) -13: [----------] 7 tests from TreeValueTransformTest (0 ms total) +13: [----------] 7 tests from TreeValueTransformTest (5 ms total) 13: 13: [----------] 1 test from TreeValueTransformErrorTest 13: [ RUN ] TreeValueTransformErrorTest.ConversionError -13: [ OK ] TreeValueTransformErrorTest.ConversionError (0 ms) -13: [----------] 1 test from TreeValueTransformErrorTest (0 ms total) +13: [ OK ] TreeValueTransformErrorTest.ConversionError (1 ms) +13: [----------] 1 test from TreeValueTransformErrorTest (1 ms total) 13: 13: [----------] 9 tests from ListOfLists 13: [ RUN ] ListOfLists.EmptyListOfListsWorks @@ -110059,16 +110418,16 @@ 13: [ RUN ] LoggerTest.LogsToStream 13: [ OK ] LoggerTest.LogsToStream (0 ms) 13: [ RUN ] LoggerTest.LogsToFile -13: [ OK ] LoggerTest.LogsToFile (0 ms) +13: [ OK ] LoggerTest.LogsToFile (1 ms) 13: [ RUN ] LoggerTest.LevelFilteringWorks 13: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleStreams 13: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleFiles -13: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) +13: [ OK ] LoggerTest.LogsToMultipleFiles (1 ms) 13: [ RUN ] LoggerTest.LogsToStreamAndFile 13: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -13: [----------] 7 tests from LoggerTest (0 ms total) +13: [----------] 7 tests from LoggerTest (5 ms total) 13: 13: [----------] 7 tests from MessageStringCollectorTest 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -110225,7 +110584,7 @@ 13: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) -13: [----------] 10 tests from TextLineWrapperTest (0 ms total) +13: [----------] 10 tests from TextLineWrapperTest (5 ms total) 13: 13: [----------] 3 tests from TemplateMPTest 13: [ RUN ] TemplateMPTest.DispatchTemplatedFunctionEnum @@ -110249,7 +110608,7 @@ 13: [ OK ] TextWriterTest.TracksNewlines (0 ms) 13: [ RUN ] TextWriterTest.PreservesTrailingWhitespace 13: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) -13: [----------] 6 tests from TextWriterTest (0 ms total) +13: [----------] 6 tests from TextWriterTest (3 ms total) 13: 13: [----------] 1 test from TypeTraitsTest 13: [ RUN ] TypeTraitsTest.IsIntegralConstant @@ -110348,7 +110707,7 @@ 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) -13: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) +13: [----------] 11 tests from WithInputPaths/PathSearchTest (7 ms total) 13: 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -110368,12 +110727,12 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 400 tests from 62 test suites ran. (5 ms total) +13: [==========] 400 tests from 62 test suites ran. (39 ms total) 13: [ PASSED ] 400 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/87 Test #13: UtilityUnitTests .......................... Passed 0.02 sec +13/87 Test #13: UtilityUnitTests .......................... Passed 0.09 sec test 14 Start 14: UtilityMpiUnitTests @@ -110387,12 +110746,12 @@ 14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (1 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (0 ms total) +14: [==========] 2 tests from 1 test suite ran. (1 ms total) 14: [ PASSED ] 2 tests. -14/87 Test #14: UtilityMpiUnitTests ....................... Passed 0.01 sec +14/87 Test #14: UtilityMpiUnitTests ....................... Passed 0.02 sec test 15 Start 15: GmxlibTests @@ -110403,11 +110762,11 @@ 15: [----------] Global test environment set-up. 15: [----------] 72 tests from NBInteraction/NonbondedFepTest 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (3 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/3 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/4 @@ -110427,11 +110786,11 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/11 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/11 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/12 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/12 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/12 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/13 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/13 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/14 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/14 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/14 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/15 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/15 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/16 @@ -110451,9 +110810,9 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/23 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/23 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/24 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/24 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/24 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/25 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/25 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/25 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/26 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/27 @@ -110479,7 +110838,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/37 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/37 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/38 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/39 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/40 @@ -110491,82 +110850,82 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/43 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/43 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/44 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/44 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/44 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/45 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/45 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/45 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/46 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/46 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/46 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/47 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/47 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/47 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/48 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/48 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/48 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/49 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/49 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/49 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/50 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/50 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/50 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/51 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/51 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/52 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/52 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/52 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/53 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/53 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/53 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/54 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/54 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/54 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/55 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/55 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/55 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/56 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/56 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/56 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/57 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/57 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/57 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/58 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/58 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/58 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/59 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/59 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/59 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/60 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/61 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/61 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/61 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/62 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/62 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/62 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/63 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/63 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/63 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/64 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/64 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/64 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/65 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/65 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/65 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/66 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/66 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/66 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/67 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/67 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/67 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/68 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/68 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/68 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/69 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/69 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/69 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/70 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (3 ms total) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (1 ms) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (95 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 -15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 (0 ms) +15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 (2 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 -15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 (0 ms) +15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 (2 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 -15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 (0 ms) +15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 (2 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 -15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms) +15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (1 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 -15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms) -15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) +15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (2 ms) +15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (11 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (3 ms total) +15: [==========] 78 tests from 2 test suites ran. (107 ms total) 15: [ PASSED ] 78 tests. -15/87 Test #15: GmxlibTests ............................... Passed 0.02 sec +15/87 Test #15: GmxlibTests ............................... Passed 0.14 sec test 16 Start 16: MdlibUnitTest @@ -110596,7 +110955,7 @@ 16: 16: [----------] 6 tests from CalcvirTest 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBox -16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (0 ms) +16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (1 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew 16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX @@ -110604,17 +110963,17 @@ 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ -16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (0 ms) +16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (2 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ -16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (0 ms) -16: [----------] 6 tests from CalcvirTest (0 ms total) +16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (2 ms) +16: [----------] 6 tests from CalcvirTest (9 ms total) 16: 16: [----------] 2 tests from PrEbinTest 16: [ RUN ] PrEbinTest.HandlesAverages -16: [ OK ] PrEbinTest.HandlesAverages (0 ms) +16: [ OK ] PrEbinTest.HandlesAverages (1 ms) 16: [ RUN ] PrEbinTest.HandlesEmptyAverages 16: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -16: [----------] 2 tests from PrEbinTest (0 ms total) +16: [----------] 2 tests from PrEbinTest (2 ms total) 16: 16: [----------] 3 tests from EnergyDriftTracker 16: [ RUN ] EnergyDriftTracker.emptyWorks @@ -110689,8 +111048,8 @@ 16: 16: [----------] 1 test from UpdateGroupsCog 16: [ RUN ] UpdateGroupsCog.ComputesCogs -16: [ OK ] UpdateGroupsCog.ComputesCogs (0 ms) -16: [----------] 1 test from UpdateGroupsCog (0 ms total) +16: [ OK ] UpdateGroupsCog.ComputesCogs (2 ms) +16: [----------] 1 test from UpdateGroupsCog (2 ms total) 16: 16: [----------] 2 tests from WholeMoleculeTransform 16: [ RUN ] WholeMoleculeTransform.MakesMoleculesWhole @@ -110701,7 +111060,7 @@ 16: 16: [----------] 14 tests from WithParameters/ConstraintsTest 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (0 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (1 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 @@ -110715,59 +111074,59 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 (0 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 (3 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 (0 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 (1 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (3 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (8 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (3 ms) -16: [----------] 14 tests from WithParameters/ConstraintsTest (8 ms total) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (7 ms) +16: [----------] 14 tests from WithParameters/ConstraintsTest (30 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (3 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as double precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (2 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (6 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (3 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (5 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (5 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (8 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (9 ms total) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (10 ms) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (54 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 -16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 (0 ms) +16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 (5 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/1 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/1 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/2 @@ -110814,7 +111173,7 @@ 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/6 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 (0 ms) -16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (0 ms total) +16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (5 ms total) 16: 16: [----------] 14 tests from RegressionTests/CalculateAcceptanceWeightRangeRegression 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/0 @@ -110898,19 +111257,19 @@ 16: 16: [----------] 16 tests from WithParameters/LeapFrogTest 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (4 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/1 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/2 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/2 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/2 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/3 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (9 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (7 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -110918,132 +111277,132 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (13 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (18 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (13 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (5 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (6 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (7 ms total) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (5 ms) +16: [----------] 16 tests from WithParameters/LeapFrogTest (94 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (4 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__100 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (4 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1 @@ -111073,97 +111432,97 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (4 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 (4 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (3 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 (4 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (4 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (4 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1 @@ -111171,19 +111530,19 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 (2 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 (0 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 (1 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1 @@ -111212,121 +111571,121 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (3 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (233 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_0 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_100 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__1 @@ -111356,117 +111715,117 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (2 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (7 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 (5 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 (6 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 (7 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (4 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_100 (3 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_2_5_boxv__1 @@ -111495,121 +111854,121 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (3 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (301 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (6 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (5 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (6 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (5 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 (7 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_0 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_100 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_2_5_boxv__1 @@ -111639,117 +111998,117 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (1 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (5 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (5 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (6 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (5 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (7 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (6 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (6 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (5 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (5 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 (2 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 (4 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__1 @@ -111778,121 +112137,121 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (3 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (430 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (5 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (5 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (6 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (6 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (5 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 (6 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_0 (5 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_100 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1 @@ -111922,117 +112281,117 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (6 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (5 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (3 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (4 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (1 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_0 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_0 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_100 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_100 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1 @@ -112061,121 +112420,121 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (3 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (358 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (1 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 (2 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (5 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (7 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (6 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (12 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (7 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (6 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 (6 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (20 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (4 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (4 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (3 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (22 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (33 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (28 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (29 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (34 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (25 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (27 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (25 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (24 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (29 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (25 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (27 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (28 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (32 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (23 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (19 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (24 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (29 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (30 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (27 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 (33 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1 (27 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (30 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_0 (25 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (22 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1 (27 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_100 (26 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100 (31 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 (35 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (30 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 (29 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (25 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1 (32 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_100 (34 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__1 @@ -112205,117 +112564,117 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (27 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (29 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (26 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (30 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (31 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 (26 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (31 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (29 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (21 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (28 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (29 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (28 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (24 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (23 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (23 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (25 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 (27 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 (26 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (24 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (26 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (25 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (21 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (24 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (21 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (21 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (23 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (15 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (20 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (22 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (20 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (21 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (22 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (23 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (24 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (19 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (21 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (19 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (22 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (21 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (22 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (21 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (20 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 (13 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 (19 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (21 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 (22 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (22 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 (17 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_100 (17 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__100 (17 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1 (20 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (19 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_0 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_0 (14 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (16 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 (15 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 (15 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__1 @@ -112344,121 +112703,121 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (3 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (2359 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (14 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (17 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 (21 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (20 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (21 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (18 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 (21 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (18 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (21 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (22 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (21 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (21 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (18 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (20 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 (21 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 (25 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (23 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (21 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (21 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (23 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (16 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (17 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 (22 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (21 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (20 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (21 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (20 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (17 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (16 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (20 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (21 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (22 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (17 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (17 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (22 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (16 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (17 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (20 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 (21 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 (15 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (20 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 (21 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (22 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1 (18 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_100 (13 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__100 (22 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_0 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 (18 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__1 @@ -112488,117 +112847,117 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 (18 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (20 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (15 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 (24 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (21 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (16 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (22 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (17 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (17 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (20 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 (17 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 (18 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (15 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (18 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (15 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (14 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (20 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 (17 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (15 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (20 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (16 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (17 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (20 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (20 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (18 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (17 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (17 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (17 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (18 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (25 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (18 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (18 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__100 (17 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 (16 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (13 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 (18 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (14 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 (13 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_100 (19 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__100 (20 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 (15 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (16 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 (11 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (15 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 (18 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 (16 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__1 @@ -112627,41 +112986,41 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (3 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (2144 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (20 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/1 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (16 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (13 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (13 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (16 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (18 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/6 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (23 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (19 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (51 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (18 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (17 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (52 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -16: [----------] 13 tests from WithParameters/SettleTest (3 ms total) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (53 ms) +16: [----------] 13 tests from WithParameters/SettleTest (336 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 999 tests from 25 test suites ran. (51 ms total) +16: [==========] 999 tests from 25 test suites ran. (6364 ms total) 16: [ PASSED ] 999 tests. -16/87 Test #16: MdlibUnitTest ............................. Passed 0.14 sec +16/87 Test #16: MdlibUnitTest ............................. Passed 6.47 sec test 17 Start 17: AwhTest @@ -112681,8 +113040,8 @@ 17: 17: [----------] 1 test from BiasTest 17: [ RUN ] BiasTest.DetectsCovering -17: [ OK ] BiasTest.DetectsCovering (0 ms) -17: [----------] 1 test from BiasTest (0 ms total) +17: [ OK ] BiasTest.DetectsCovering (16 ms) +17: [----------] 1 test from BiasTest (16 ms total) 17: 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood @@ -112691,73 +113050,73 @@ 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (0 ms) +17: [ OK ] BiasSharingTest.SharingWorks (1 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (1 ms) -17: [----------] 2 tests from BiasSharingTest (2 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (53 ms) +17: [----------] 2 tests from BiasSharingTest (54 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms) +17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (2 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -17: [----------] 2 tests from BiasFepLambdaStateTest (1 ms total) +17: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (21 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (17 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (17 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (22 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (17 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (17 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (20 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -17: [----------] 8 tests from WithParameters/BiasTest (2 ms total) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (19 ms) +17: [----------] 8 tests from WithParameters/BiasTest (155 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 -17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) +17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (19 ms) 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 -17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) -17: [----------] 2 tests from WithParameters/BiasStateTest (0 ms total) +17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (19 ms) +17: [----------] 2 tests from WithParameters/BiasStateTest (39 ms total) 17: 17: [----------] 1 test from WithParameters/UserInputTest 17: [ RUN ] WithParameters/UserInputTest.ParsesUser3DInput/0 -17: [ OK ] WithParameters/UserInputTest.ParsesUser3DInput/0 (0 ms) -17: [----------] 1 test from WithParameters/UserInputTest (0 ms total) +17: [ OK ] WithParameters/UserInputTest.ParsesUser3DInput/0 (18 ms) +17: [----------] 1 test from WithParameters/UserInputTest (18 ms total) 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (55 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (2 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (58 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (53 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (2 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (13 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (57 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (226 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (36 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (18 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (7 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (9 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (63 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (119 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (31 ms total) +17: [==========] 27 tests from 10 test suites ran. (633 ms total) 17: [ PASSED ] 27 tests. -17/87 Test #17: AwhTest ................................... Passed 0.04 sec +17/87 Test #17: AwhTest ................................... Passed 0.83 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -112770,8 +113129,8 @@ 18: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows 18: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 18: [ RUN ] DensityFittingTest.SingleAtom -18: [ OK ] DensityFittingTest.SingleAtom (0 ms) -18: [----------] 2 tests from DensityFittingTest (0 ms total) +18: [ OK ] DensityFittingTest.SingleAtom (35 ms) +18: [----------] 2 tests from DensityFittingTest (35 ms total) 18: 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest 18: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -112815,9 +113174,9 @@ 18: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 18 tests from 4 test suites ran. (1 ms total) +18: [==========] 18 tests from 4 test suites ran. (36 ms total) 18: [ PASSED ] 18 tests. -18/87 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.01 sec +18/87 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.16 sec test 19 Start 19: QMMMAppliedForcesUnitTest @@ -112830,10 +113189,10 @@ 19: [ RUN ] QMMMInputGeneratorTest.CanConstruct 19: [ OK ] QMMMInputGeneratorTest.CanConstruct (0 ms) 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBENoLink -19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (0 ms) +19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (33 ms) 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBEWithLink -19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (0 ms) -19: [----------] 3 tests from QMMMInputGeneratorTest (0 ms total) +19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (15 ms) +19: [----------] 3 tests from QMMMInputGeneratorTest (49 ms total) 19: 19: [----------] 7 tests from QMMMTopologyPreprocessorTest 19: [ RUN ] QMMMTopologyPreprocessorTest.CanConstruct @@ -112862,7 +113221,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -19: Setting the LD random seed to -1208180781 +19: Setting the LD random seed to -268454403 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -112873,7 +113232,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (78 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -112898,7 +113257,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -19: Setting the LD random seed to -369099267 +19: Setting the LD random seed to -1700593667 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -112909,7 +113268,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (17 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -112934,7 +113293,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -19: Setting the LD random seed to -427851885 +19: Setting the LD random seed to -538476545 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -112945,7 +113304,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (1 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (18 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -112970,7 +113329,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -19: Setting the LD random seed to 2008489855 +19: Setting the LD random seed to 1717885181 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -112990,7 +113349,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (5 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (113 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -113026,7 +113385,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -19: Setting the LD random seed to 2001694951 +19: Setting the LD random seed to -268636429 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -113048,7 +113407,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (6 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (21 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -113072,7 +113431,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -19: Setting the LD random seed to -160215115 +19: Setting the LD random seed to -51646857 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -113084,29 +113443,29 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (2 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (21 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (40 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (289 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters -19: [ OK ] QMMMOptionsTest.DefaultParameters (0 ms) +19: [ OK ] QMMMOptionsTest.DefaultParameters (14 ms) 19: [ RUN ] QMMMOptionsTest.OptionSetsActive 19: [ OK ] QMMMOptionsTest.OptionSetsActive (0 ms) 19: [ RUN ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive -19: [ OK ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) +19: [ OK ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive (13 ms) 19: [ RUN ] QMMMOptionsTest.OutputDefaultValuesWhenActive -19: [ OK ] QMMMOptionsTest.OutputDefaultValuesWhenActive (0 ms) +19: [ OK ] QMMMOptionsTest.OutputDefaultValuesWhenActive (16 ms) 19: [ RUN ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup -19: [ OK ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) +19: [ OK ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup (17 ms) 19: [ RUN ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup -19: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (0 ms) +19: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (18 ms) 19: [ RUN ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup 19: [ OK ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.InternalsToKvtAndBack 19: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 19: [ RUN ] QMMMOptionsTest.CP2KInputProcessing -19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) -19: [----------] 9 tests from QMMMOptionsTest (0 ms total) +19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (35 ms) +19: [----------] 9 tests from QMMMOptionsTest (116 ms total) 19: 19: [----------] 1 test from QMMMForceProviderTest 19: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -113119,9 +113478,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (22 ms total) +19: [==========] 21 tests from 5 test suites ran. (456 ms total) 19: [ PASSED ] 21 tests. -19/87 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.03 sec +19/87 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.57 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -113137,11 +113496,11 @@ 20: 20: [----------] 6 tests from ColvarsOptionsTest 20: [ RUN ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive -20: [ OK ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) +20: [ OK ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive (41 ms) 20: [ RUN ] ColvarsOptionsTest.OutputDefaultValuesWhenActive -20: [ OK ] ColvarsOptionsTest.OutputDefaultValuesWhenActive (0 ms) +20: [ OK ] ColvarsOptionsTest.OutputDefaultValuesWhenActive (16 ms) 20: [ RUN ] ColvarsOptionsTest.OutputValuesWhenActive -20: [ OK ] ColvarsOptionsTest.OutputValuesWhenActive (0 ms) +20: [ OK ] ColvarsOptionsTest.OutputValuesWhenActive (23 ms) 20: [ RUN ] ColvarsOptionsTest.OptionSetsActive 20: [ OK ] ColvarsOptionsTest.OptionSetsActive (0 ms) 20: [ RUN ] ColvarsOptionsTest.InternalsToKvtAndBack @@ -113168,7 +113527,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -20: Setting the LD random seed to -32507908 +20: Setting the LD random seed to -25167921 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113179,10 +113538,10 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (3 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (304 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -20: [----------] 6 tests from ColvarsOptionsTest (3 ms total) +20: [----------] 6 tests from ColvarsOptionsTest (386 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -113209,7 +113568,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -20: Setting the LD random seed to -604006948 +20: Setting the LD random seed to -557843459 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113220,7 +113579,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (2 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -113245,7 +113604,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -20: Setting the LD random seed to 2134701780 +20: Setting the LD random seed to -697065547 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113256,7 +113615,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (2 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (20 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -113281,7 +113640,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -20: Setting the LD random seed to -910231553 +20: Setting the LD random seed to -1007947849 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113292,7 +113651,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (2 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (19 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -113317,7 +113676,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -20: Setting the LD random seed to -68191617 +20: Setting the LD random seed to -676436997 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113328,8 +113687,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (2 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (9 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (71 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (114 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -113358,7 +113717,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -20: Setting the LD random seed to -1646592131 +20: Setting the LD random seed to -268485057 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113369,7 +113728,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (2 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (3 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -113394,7 +113753,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -20: Setting the LD random seed to -1097147141 +20: Setting the LD random seed to -4195331 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113430,7 +113789,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -20: Setting the LD random seed to -536936593 +20: Setting the LD random seed to -273226548 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113441,7 +113800,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (40 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (19 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -113466,7 +113825,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -20: Setting the LD random seed to 2130403259 +20: Setting the LD random seed to -554762243 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -113486,13 +113845,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (39 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (85 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (182 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (210 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 16 tests from 4 test suites ran. (99 ms total) +20: [==========] 16 tests from 4 test suites ran. (711 ms total) 20: [ PASSED ] 16 tests. -20/87 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.11 sec +20/87 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.86 sec test 21 Start 21: AppliedForcesUnitTest @@ -113513,7 +113872,7 @@ 21: [----------] Global test environment tear-down 21: [==========] 3 tests from 1 test suite ran. (0 ms total) 21: [ PASSED ] 3 tests. -21/87 Test #21: AppliedForcesUnitTest ..................... Passed 0.01 sec +21/87 Test #21: AppliedForcesUnitTest ..................... Passed 0.10 sec test 22 Start 22: ListedForcesTest @@ -113524,299 +113883,299 @@ 22: [----------] Global test environment set-up. 22: [----------] 24 tests from Bond/ListedForcesTest 22: [ RUN ] Bond/ListedForcesTest.Ifunc/0 -22: [ OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/0 (17 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/1 -22: [ OK ] Bond/ListedForcesTest.Ifunc/1 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/1 (18 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/2 -22: [ OK ] Bond/ListedForcesTest.Ifunc/2 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/2 (17 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/3 -22: [ OK ] Bond/ListedForcesTest.Ifunc/3 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/3 (18 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/4 -22: [ OK ] Bond/ListedForcesTest.Ifunc/4 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/4 (18 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/5 -22: [ OK ] Bond/ListedForcesTest.Ifunc/5 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/5 (14 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/6 -22: [ OK ] Bond/ListedForcesTest.Ifunc/6 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/6 (13 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/7 -22: [ OK ] Bond/ListedForcesTest.Ifunc/7 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/7 (18 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/8 -22: [ OK ] Bond/ListedForcesTest.Ifunc/8 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/8 (17 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/9 -22: [ OK ] Bond/ListedForcesTest.Ifunc/9 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/9 (18 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/10 -22: [ OK ] Bond/ListedForcesTest.Ifunc/10 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/10 (18 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/11 -22: [ OK ] Bond/ListedForcesTest.Ifunc/11 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/11 (11 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/12 -22: [ OK ] Bond/ListedForcesTest.Ifunc/12 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/12 (14 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/13 -22: [ OK ] Bond/ListedForcesTest.Ifunc/13 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/13 (13 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/14 -22: [ OK ] Bond/ListedForcesTest.Ifunc/14 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/14 (16 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/15 -22: [ OK ] Bond/ListedForcesTest.Ifunc/15 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/15 (16 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/16 -22: [ OK ] Bond/ListedForcesTest.Ifunc/16 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/16 (17 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/17 -22: [ OK ] Bond/ListedForcesTest.Ifunc/17 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/17 (18 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/18 -22: [ OK ] Bond/ListedForcesTest.Ifunc/18 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/18 (19 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/19 -22: [ OK ] Bond/ListedForcesTest.Ifunc/19 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/19 (14 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/20 -22: [ OK ] Bond/ListedForcesTest.Ifunc/20 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/20 (20 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/21 -22: [ OK ] Bond/ListedForcesTest.Ifunc/21 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/21 (18 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/22 -22: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/22 (18 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/23 -22: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -22: [----------] 24 tests from Bond/ListedForcesTest (1 ms total) +22: [ OK ] Bond/ListedForcesTest.Ifunc/23 (17 ms) +22: [----------] 24 tests from Bond/ListedForcesTest (408 ms total) 22: 22: [----------] 33 tests from Angle/ListedForcesTest 22: [ RUN ] Angle/ListedForcesTest.Ifunc/0 -22: [ OK ] Angle/ListedForcesTest.Ifunc/0 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/0 (18 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/1 -22: [ OK ] Angle/ListedForcesTest.Ifunc/1 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/1 (15 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/2 -22: [ OK ] Angle/ListedForcesTest.Ifunc/2 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/2 (17 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/3 -22: [ OK ] Angle/ListedForcesTest.Ifunc/3 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/3 (15 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/4 -22: [ OK ] Angle/ListedForcesTest.Ifunc/4 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/4 (16 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/5 -22: [ OK ] Angle/ListedForcesTest.Ifunc/5 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/5 (18 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/6 -22: [ OK ] Angle/ListedForcesTest.Ifunc/6 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/6 (18 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/7 -22: [ OK ] Angle/ListedForcesTest.Ifunc/7 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/7 (17 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/8 -22: [ OK ] Angle/ListedForcesTest.Ifunc/8 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/8 (14 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/9 -22: [ OK ] Angle/ListedForcesTest.Ifunc/9 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/9 (19 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/10 -22: [ OK ] Angle/ListedForcesTest.Ifunc/10 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/10 (19 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/11 -22: [ OK ] Angle/ListedForcesTest.Ifunc/11 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/11 (17 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/12 -22: [ OK ] Angle/ListedForcesTest.Ifunc/12 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/12 (20 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/13 -22: [ OK ] Angle/ListedForcesTest.Ifunc/13 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/13 (19 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/14 -22: [ OK ] Angle/ListedForcesTest.Ifunc/14 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/14 (20 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/15 -22: [ OK ] Angle/ListedForcesTest.Ifunc/15 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/15 (17 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/16 -22: [ OK ] Angle/ListedForcesTest.Ifunc/16 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/16 (17 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/17 -22: [ OK ] Angle/ListedForcesTest.Ifunc/17 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/17 (19 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/18 -22: [ OK ] Angle/ListedForcesTest.Ifunc/18 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/18 (18 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/19 -22: [ OK ] Angle/ListedForcesTest.Ifunc/19 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/19 (23 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/20 -22: [ OK ] Angle/ListedForcesTest.Ifunc/20 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/20 (16 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/21 -22: [ OK ] Angle/ListedForcesTest.Ifunc/21 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/21 (20 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/22 -22: [ OK ] Angle/ListedForcesTest.Ifunc/22 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/22 (19 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/23 -22: [ OK ] Angle/ListedForcesTest.Ifunc/23 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/23 (20 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/24 -22: [ OK ] Angle/ListedForcesTest.Ifunc/24 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/24 (19 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/25 -22: [ OK ] Angle/ListedForcesTest.Ifunc/25 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/25 (22 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/26 -22: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/26 (17 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/27 -22: [ OK ] Angle/ListedForcesTest.Ifunc/27 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/27 (16 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/28 -22: [ OK ] Angle/ListedForcesTest.Ifunc/28 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/28 (16 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/29 -22: [ OK ] Angle/ListedForcesTest.Ifunc/29 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/29 (10 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/30 -22: [ OK ] Angle/ListedForcesTest.Ifunc/30 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/30 (14 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/31 -22: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/31 (18 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/32 -22: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -22: [----------] 33 tests from Angle/ListedForcesTest (2 ms total) +22: [ OK ] Angle/ListedForcesTest.Ifunc/32 (18 ms) +22: [----------] 33 tests from Angle/ListedForcesTest (597 ms total) 22: 22: [----------] 18 tests from Dihedral/ListedForcesTest 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (17 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/1 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (18 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/2 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (19 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/3 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/3 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/3 (19 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/4 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (20 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/5 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (19 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/6 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (20 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/7 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (19 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/8 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (20 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/9 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (17 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/10 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (15 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/11 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/11 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/11 (18 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/12 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/12 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/12 (18 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/13 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (19 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/14 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (19 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/15 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (19 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/16 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (20 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -22: [----------] 18 tests from Dihedral/ListedForcesTest (1 ms total) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (19 ms) +22: [----------] 18 tests from Dihedral/ListedForcesTest (345 ms total) 22: 22: [----------] 12 tests from Polarize/ListedForcesTest 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/0 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/0 (19 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/1 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/1 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/1 (19 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/2 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (17 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/3 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/3 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/3 (18 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/4 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (16 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/5 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (17 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/6 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (18 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/7 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (19 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/8 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (20 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/9 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (19 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/10 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (19 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -22: [----------] 12 tests from Polarize/ListedForcesTest (0 ms total) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (20 ms) +22: [----------] 12 tests from Polarize/ListedForcesTest (228 ms total) 22: 22: [----------] 18 tests from Restraints/ListedForcesTest 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (19 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/1 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (21 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/2 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (20 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/3 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (20 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/4 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (17 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/5 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/5 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/5 (18 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/6 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/6 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/6 (17 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/7 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (22 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/8 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (20 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/9 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (19 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/10 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (19 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/11 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/11 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/11 (20 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/12 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/12 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/12 (19 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/13 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/13 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/13 (20 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/14 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/14 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/14 (19 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/15 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (20 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/16 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (17 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -22: [----------] 18 tests from Restraints/ListedForcesTest (1 ms total) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (17 ms) +22: [----------] 18 tests from Restraints/ListedForcesTest (353 ms total) 22: 22: [----------] 3 tests from BondZeroLength/ListedForcesTest 22: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 -22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/0 (0 ms) +22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/0 (17 ms) 22: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/1 -22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/1 (0 ms) +22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/1 (20 ms) 22: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/2 -22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/2 (0 ms) -22: [----------] 3 tests from BondZeroLength/ListedForcesTest (0 ms total) +22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/2 (18 ms) +22: [----------] 3 tests from BondZeroLength/ListedForcesTest (56 ms total) 22: 22: [----------] 3 tests from AngleZero/ListedForcesTest 22: [ RUN ] AngleZero/ListedForcesTest.Ifunc/0 -22: [ OK ] AngleZero/ListedForcesTest.Ifunc/0 (0 ms) +22: [ OK ] AngleZero/ListedForcesTest.Ifunc/0 (20 ms) 22: [ RUN ] AngleZero/ListedForcesTest.Ifunc/1 -22: [ OK ] AngleZero/ListedForcesTest.Ifunc/1 (0 ms) +22: [ OK ] AngleZero/ListedForcesTest.Ifunc/1 (19 ms) 22: [ RUN ] AngleZero/ListedForcesTest.Ifunc/2 -22: [ OK ] AngleZero/ListedForcesTest.Ifunc/2 (0 ms) -22: [----------] 3 tests from AngleZero/ListedForcesTest (0 ms total) +22: [ OK ] AngleZero/ListedForcesTest.Ifunc/2 (19 ms) +22: [----------] 3 tests from AngleZero/ListedForcesTest (59 ms total) 22: 22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/0 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (16 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/1 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (13 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/2 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (15 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/3 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/3 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/3 (18 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/4 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/4 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/4 (17 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/5 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/5 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/5 (20 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/6 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/6 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/6 (19 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/7 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/7 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/7 (17 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/8 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/8 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/8 (20 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/9 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/9 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/9 (19 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/10 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (19 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (0 ms total) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (18 ms) +22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (218 ms total) 22: 22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 (13 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/1 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/1 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/1 (14 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/2 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/2 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/2 (11 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/3 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/3 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/3 (8 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/4 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/4 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/4 (12 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 (14 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 (13 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (14 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (13 ms) +22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (115 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 132 tests from 9 test suites ran. (8 ms total) +22: [==========] 132 tests from 9 test suites ran. (2384 ms total) 22: [ PASSED ] 132 tests. -22/87 Test #22: ListedForcesTest .......................... Passed 0.02 sec +22/87 Test #22: ListedForcesTest .......................... Passed 2.54 sec test 23 Start 23: NbnxmTests @@ -113851,7 +114210,7 @@ 23: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutCombNonePotShift 23: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutCombNonePotShift (0 ms) 23: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutThrows -23: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutThrows (0 ms) +23: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutThrows (12 ms) 23: [ RUN ] KernelSetupTest.getVdwKernelTypeLjCutForceSwitch 23: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutForceSwitch (0 ms) 23: [ RUN ] KernelSetupTest.getVdwKernelTypePmeGeom @@ -113862,7 +114221,7 @@ 23: [ OK ] KernelSetupTest.getVdwKernelTypeLjCutPotSwitch (0 ms) 23: [ RUN ] KernelSetupTest.getVdwKernelTypeAllCountThrows 23: [ OK ] KernelSetupTest.getVdwKernelTypeAllCountThrows (0 ms) -23: [----------] 18 tests from KernelSetupTest (0 ms total) +23: [----------] 18 tests from KernelSetupTest (12 ms total) 23: 23: [----------] 60 tests from NbnxmKernelTest 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombGeom @@ -113870,13 +114229,13 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (40 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (41 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (34 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (32 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB @@ -113906,86 +114265,86 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (31 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (34 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (29 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (40 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (36 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (38 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (3 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (37 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (44 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (48 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (65 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (15 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (14 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (18 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (63 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (49 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (19 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (16 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (54 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (61 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (16 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (14 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (14 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (15 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (1 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (24 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (2 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (15 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch 23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) -23: [----------] 60 tests from NbnxmKernelTest (110 ms total) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +23: [----------] 60 tests from NbnxmKernelTest (1015 ms total) 23: 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest 23: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 @@ -113995,9 +114354,9 @@ 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 80 tests from 3 test suites ran. (110 ms total) +23: [==========] 80 tests from 3 test suites ran. (1028 ms total) 23: [ PASSED ] 80 tests. -23/87 Test #23: NbnxmTests ................................ Passed 0.15 sec +23/87 Test #23: NbnxmTests ................................ Passed 1.13 sec test 24 Start 24: CommandLineUnitTests @@ -114008,33 +114367,33 @@ 24: [----------] Global test environment set-up. 24: [----------] 3 tests from CommandLineHelpModuleTest 24: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp -24: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) +24: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (30 ms) 24: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic -24: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) +24: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (15 ms) 24: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -24: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -24: [----------] 3 tests from CommandLineHelpModuleTest (0 ms total) +24: [ OK ] CommandLineHelpModuleTest.ExportsHelp (19 ms) +24: [----------] 3 tests from CommandLineHelpModuleTest (65 ms total) 24: 24: [----------] 7 tests from CommandLineHelpWriterTest 24: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes -24: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (0 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (17 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables -24: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (0 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (16 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions -24: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (0 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (16 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesLongOptions -24: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (0 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (16 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesOptionGroups -24: [ OK ] CommandLineHelpWriterTest.HandlesOptionGroups (0 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesOptionGroups (15 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesHelpText -24: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (11 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues -24: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -24: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total) +24: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (16 ms) +24: [----------] 7 tests from CommandLineHelpWriterTest (110 ms total) 24: 24: [----------] 6 tests from CommandLineModuleManagerTest 24: [ RUN ] CommandLineModuleManagerTest.RunsModule -24: [ OK ] CommandLineModuleManagerTest.RunsModule (0 ms) +24: [ OK ] CommandLineModuleManagerTest.RunsModule (19 ms) 24: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelp 24: [ OK ] CommandLineModuleManagerTest.RunsModuleHelp (0 ms) 24: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet @@ -114045,7 +114404,7 @@ 24: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule (0 ms) 24: [ RUN ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames 24: [ OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (0 ms) -24: [----------] 6 tests from CommandLineModuleManagerTest (0 ms total) +24: [----------] 6 tests from CommandLineModuleManagerTest (20 ms total) 24: 24: [----------] 13 tests from CommandLineParserTest 24: [ RUN ] CommandLineParserTest.HandlesSingleValues @@ -114078,7 +114437,7 @@ 24: 24: [----------] 6 tests from CommandLineProgramContextTest 24: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath -24: [ OK ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath (0 ms) +24: [ OK ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath (35 ms) 24: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithRelativePath 24: [ OK ] CommandLineProgramContextTest.FindsBinaryWithRelativePath (0 ms) 24: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromPath @@ -114086,10 +114445,10 @@ 24: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory 24: [ OK ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory (0 ms) 24: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink -24: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (0 ms) +24: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (14 ms) 24: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 24: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) -24: [----------] 6 tests from CommandLineProgramContextTest (0 ms total) +24: [----------] 6 tests from CommandLineProgramContextTest (50 ms total) 24: 24: [----------] 3 tests from OutputNamesTest 24: [ RUN ] OutputNamesTest.CanBeSuffixed @@ -114136,7 +114495,7 @@ 24: [ RUN ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified 24: [ OK ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified (0 ms) 24: [ RUN ] ParseCommonArgsTest.HandlesCompressedFiles -24: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (0 ms) +24: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (16 ms) 24: [ RUN ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension 24: Value is /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary/ParseCommonArgsTest_AcceptsUnknownTrajectoryExtension.foo 24: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) @@ -114146,12 +114505,12 @@ 24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (1 ms) 24: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 24: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -24: [----------] 22 tests from ParseCommonArgsTest (2 ms total) +24: [----------] 22 tests from ParseCommonArgsTest (19 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 60 tests from 7 test suites ran. (4 ms total) +24: [==========] 60 tests from 7 test suites ran. (266 ms total) 24: [ PASSED ] 60 tests. -24/87 Test #24: CommandLineUnitTests ...................... Passed 0.02 sec +24/87 Test #24: CommandLineUnitTests ...................... Passed 0.29 sec test 25 Start 25: DomDecTests @@ -114187,7 +114546,7 @@ 25: [----------] Global test environment tear-down 25: [==========] 9 tests from 2 test suites ran. (0 ms total) 25: [ PASSED ] 9 tests. -25/87 Test #25: DomDecTests ............................... Passed 0.01 sec +25/87 Test #25: DomDecTests ............................... Passed 0.10 sec test 26 Start 26: DomDecMpiTests @@ -114198,19 +114557,19 @@ 26: [----------] Global test environment set-up. 26: [----------] 4 tests from HaloExchangeTest 26: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) +26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (1 ms) 26: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses 26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim 26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) -26: [----------] 4 tests from HaloExchangeTest (1 ms total) +26: [----------] 4 tests from HaloExchangeTest (2 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 4 tests from 1 test suite ran. (1 ms total) +26: [==========] 4 tests from 1 test suite ran. (2 ms total) 26: [ PASSED ] 4 tests. -26/87 Test #26: DomDecMpiTests ............................ Passed 0.04 sec +26/87 Test #26: DomDecMpiTests ............................ Passed 0.10 sec test 27 Start 27: EwaldUnitTests @@ -114236,222 +114595,222 @@ 27: 27: [----------] 108 tests from Pme_SplineAndSpreadTest 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (267 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline (14 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (52 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (16 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (17 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (49 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (12 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (13 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (36 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (13 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (17 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (54 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (16 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (16 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (53 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (15 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (17 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (44 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (3 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (15 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (18 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (46 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (14 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline (13 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (46 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (16 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (15 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (51 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (15 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (17 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (52 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (11 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (32 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (44 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (11 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (30 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (50 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -27: [----------] 108 tests from Pme_SplineAndSpreadTest (82 ms total) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +27: [----------] 108 tests from Pme_SplineAndSpreadTest (1318 ms total) 27: 27: [----------] 64 tests from Pme_SolveTest 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114467,7 +114826,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (12 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -114483,7 +114842,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (15 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114499,7 +114858,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (17 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -114515,7 +114874,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (14 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114531,7 +114890,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (15 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -114547,7 +114906,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (15 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114563,7 +114922,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (15 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -114579,7 +114938,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (17 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114595,7 +114954,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (17 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -114611,7 +114970,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (17 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114627,7 +114986,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (14 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -114643,7 +115002,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (15 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114659,7 +115018,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (15 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -114675,7 +115034,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (14 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114691,7 +115050,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (9 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -114707,10 +115066,10 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (11 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -27: [----------] 64 tests from Pme_SolveTest (8 ms total) +27: [----------] 64 tests from Pme_SolveTest (247 ms total) 27: 27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114726,7 +115085,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (13 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114742,7 +115101,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (13 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114758,7 +115117,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (17 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114774,7 +115133,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (17 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114790,7 +115149,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (17 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114806,7 +115165,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (19 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114822,7 +115181,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (19 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114838,10 +115197,10 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (18 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (2 ms total) +27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (140 ms total) 27: 27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -114857,7 +115216,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (17 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -114873,7 +115232,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (14 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -114889,7 +115248,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (15 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -114905,7 +115264,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (15 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -114921,7 +115280,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (15 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -114937,7 +115296,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (16 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -114953,7 +115312,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (15 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -114969,10 +115328,10 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (15 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (4 ms total) +27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (131 ms total) 27: 27: [----------] 64 tests from PmeDiffEps_SolveTest 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114988,7 +115347,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (15 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -115004,7 +115363,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (15 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -115020,7 +115379,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (17 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -115036,7 +115395,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (17 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -115052,7 +115411,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (15 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -115068,7 +115427,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (15 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -115084,7 +115443,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (16 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -115100,7 +115459,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (17 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -115116,7 +115475,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (15 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -115132,7 +115491,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (15 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -115148,7 +115507,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (16 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -115164,7 +115523,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (16 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -115180,7 +115539,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (17 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -115196,7 +115555,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (17 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -115212,7 +115571,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (17 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -115228,157 +115587,157 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (17 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -27: [----------] 64 tests from PmeDiffEps_SolveTest (7 ms total) +27: [----------] 64 tests from PmeDiffEps_SolveTest (274 ms total) 27: 27: [----------] 72 tests from Pme_GatherTest 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom (17 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (20 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (18 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom (17 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (17 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (17 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom (18 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (17 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (20 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (17 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (20 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (13 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom (13 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (14 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom (14 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (16 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (16 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (14 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom (14 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (14 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (16 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (17 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (16 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom (17 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (16 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom (16 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (17 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (16 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom (16 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (13 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (13 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom (14 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (16 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom (16 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (12 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (13 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom (12 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (14 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom (14 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (13 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (13 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom (12 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (14 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom (13 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (13 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (17 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom (17 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (13 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (16 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom (17 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom (15 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (14 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -27: [----------] 72 tests from Pme_GatherTest (6 ms total) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (15 ms) +27: [----------] 72 tests from Pme_GatherTest (1141 ms total) 27: 27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -115388,64 +115747,64 @@ 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 -27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) +27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (2 ms) 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (1 ms total) +27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (2 ms total) 27: 27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (16 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (16 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (15 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (18 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (15 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (16 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (16 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (11 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (11 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (14 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (17 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (13 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (13 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (15 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (17 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (18 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (13 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (16 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (18 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (17 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (18 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (17 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (15 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) -27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (34 ms total) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (17 ms) +27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (388 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 407 tests from 9 test suites ran. (147 ms total) +27: [==========] 407 tests from 9 test suites ran. (3643 ms total) 27: [ PASSED ] 311 tests. 27: [ SKIPPED ] 96 tests, listed below: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -115544,7 +115903,7 @@ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -27/87 Test #27: EwaldUnitTests ............................ Passed 0.19 sec +27/87 Test #27: EwaldUnitTests ............................ Passed 3.81 sec test 28 Start 28: FFTUnitTests @@ -115555,50 +115914,50 @@ 28: [----------] Global test environment set-up. 28: [----------] 2 tests from ManyFFTTest 28: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (3 ms) +28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (50 ms) 28: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (7 ms) -28: [----------] 2 tests from ManyFFTTest (11 ms total) +28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (34 ms) +28: [----------] 2 tests from ManyFFTTest (85 ms total) 28: 28: [----------] 1 test from FFTTest 28: [ RUN ] FFTTest.Real2DLength18_15Test -28: [ OK ] FFTTest.Real2DLength18_15Test (2 ms) -28: [----------] 1 test from FFTTest (2 ms total) +28: [ OK ] FFTTest.Real2DLength18_15Test (14 ms) +28: [----------] 1 test from FFTTest (14 ms total) 28: 28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (12 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (14 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (14 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (14 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (13 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (13 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (13 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (16 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (4 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (20 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (6 ms) -28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (15 ms total) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (20 ms) +28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (153 ms total) 28: 28: [----------] 2 tests from Works/ParameterizedFFTTest3D 28: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 -28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) +28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (11 ms) 28: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) -28: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) +28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (14 ms) +28: [----------] 2 tests from Works/ParameterizedFFTTest3D (25 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 15 tests from 4 test suites ran. (31 ms total) +28: [==========] 15 tests from 4 test suites ran. (278 ms total) 28: [ PASSED ] 15 tests. -28/87 Test #28: FFTUnitTests .............................. Passed 0.06 sec +28/87 Test #28: FFTUnitTests .............................. Passed 0.40 sec test 29 Start 29: GpuUtilsUnitTests @@ -115802,9 +116161,9 @@ 29: [----------] 4 tests from AllocatorTest/3 (0 ms total) 29: 29: [----------] Global test environment tear-down -29: [==========] 64 tests from 22 test suites ran. (0 ms total) +29: [==========] 64 tests from 22 test suites ran. (1 ms total) 29: [ PASSED ] 64 tests. -29/87 Test #29: GpuUtilsUnitTests ......................... Passed 0.03 sec +29/87 Test #29: GpuUtilsUnitTests ......................... Passed 0.13 sec test 30 Start 30: HardwareUnitTests @@ -115815,19 +116174,19 @@ 30: [----------] Global test environment set-up. 30: [----------] 1 test from CpuInfoTest 30: [ RUN ] CpuInfoTest.SupportLevel -30: [ OK ] CpuInfoTest.SupportLevel (5 ms) -30: [----------] 1 test from CpuInfoTest (5 ms total) +30: [ OK ] CpuInfoTest.SupportLevel (0 ms) +30: [----------] 1 test from CpuInfoTest (0 ms total) 30: 30: [----------] 4 tests from HardwareTopologyTest 30: [ RUN ] HardwareTopologyTest.Execute -30: [ OK ] HardwareTopologyTest.Execute (15 ms) +30: [ OK ] HardwareTopologyTest.Execute (16 ms) 30: [ RUN ] HardwareTopologyTest.HwlocExecute -30: [ OK ] HardwareTopologyTest.HwlocExecute (11 ms) +30: [ OK ] HardwareTopologyTest.HwlocExecute (14 ms) 30: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -30: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (12 ms) +30: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (14 ms) 30: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (11 ms) -30: [----------] 4 tests from HardwareTopologyTest (51 ms total) +30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (14 ms) +30: [----------] 4 tests from HardwareTopologyTest (59 ms total) 30: 30: [----------] 1 test from DevicesManagerTest 30: [ RUN ] DevicesManagerTest.Serialization @@ -115836,56 +116195,56 @@ 30: 30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (129 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (12 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (13 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (16 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (1 ms total) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (8 ms) +30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (182 ms total) 30: 30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (119 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (12 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (11 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (10 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (1 ms total) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (11 ms) +30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (165 ms total) 30: 30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 30: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (81 ms) 30: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) -30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (0 ms total) +30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (96 ms) +30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (178 ms total) 30: 30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 30: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) +30: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (659 ms) +30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (659 ms total) 30: 30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 30: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (0 ms total) +30: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (969 ms) +30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (969 ms total) 30: 30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 30: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) +30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1466 ms) +30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1466 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 21 tests from 9 test suites ran. (63 ms total) +30: [==========] 21 tests from 9 test suites ran. (3682 ms total) 30: [ PASSED ] 21 tests. -30/87 Test #30: HardwareUnitTests ......................... Passed 0.07 sec +30/87 Test #30: HardwareUnitTests ......................... Passed 3.76 sec test 31 Start 31: MathUnitTests @@ -115968,11 +116327,11 @@ 31: 31: [----------] 14 tests from DensitySimilarityTest 31: [ RUN ] DensitySimilarityTest.InnerProductIsCorrect -31: [ OK ] DensitySimilarityTest.InnerProductIsCorrect (0 ms) +31: [ OK ] DensitySimilarityTest.InnerProductIsCorrect (9 ms) 31: [ RUN ] DensitySimilarityTest.InnerProductGradientIsCorrect 31: [ OK ] DensitySimilarityTest.InnerProductGradientIsCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch -31: [ OK ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch (0 ms) +31: [ OK ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch (31 ms) 31: [ RUN ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch 31: [ OK ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch (0 ms) 31: [ RUN ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect @@ -115982,20 +116341,20 @@ 31: [ RUN ] DensitySimilarityTest.RelativeEntropyIsCorrect 31: [ OK ] DensitySimilarityTest.RelativeEntropyIsCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect -31: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) +31: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (15 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (11 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (17 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (11 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (16 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect -31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (11 ms) 31: [ RUN ] DensitySimilarityTest.NormalizationCorrect 31: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 31: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -31: [----------] 14 tests from DensitySimilarityTest (25 ms total) +31: [----------] 14 tests from DensitySimilarityTest (104 ms total) 31: 31: [----------] 6 tests from StructureSimilarityTest 31: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -116033,48 +116392,48 @@ 31: 31: [----------] 21 tests from FunctionTest 31: [ RUN ] FunctionTest.StaticLog2 -31: [ OK ] FunctionTest.StaticLog2 (0 ms) +31: [ OK ] FunctionTest.StaticLog2 (13 ms) 31: [ RUN ] FunctionTest.Log2I32Bit -31: [ OK ] FunctionTest.Log2I32Bit (0 ms) +31: [ OK ] FunctionTest.Log2I32Bit (12 ms) 31: [ RUN ] FunctionTest.Log2I64Bit -31: [ OK ] FunctionTest.Log2I64Bit (0 ms) +31: [ OK ] FunctionTest.Log2I64Bit (13 ms) 31: [ RUN ] FunctionTest.GreatestCommonDivisor 31: [ OK ] FunctionTest.GreatestCommonDivisor (0 ms) 31: [ RUN ] FunctionTest.InvsqrtFloat -31: [ OK ] FunctionTest.InvsqrtFloat (0 ms) +31: [ OK ] FunctionTest.InvsqrtFloat (12 ms) 31: [ RUN ] FunctionTest.InvsqrtDouble -31: [ OK ] FunctionTest.InvsqrtDouble (0 ms) +31: [ OK ] FunctionTest.InvsqrtDouble (8 ms) 31: [ RUN ] FunctionTest.InvsqrtInteger -31: [ OK ] FunctionTest.InvsqrtInteger (0 ms) +31: [ OK ] FunctionTest.InvsqrtInteger (10 ms) 31: [ RUN ] FunctionTest.InvcbrtFloat -31: [ OK ] FunctionTest.InvcbrtFloat (0 ms) +31: [ OK ] FunctionTest.InvcbrtFloat (9 ms) 31: [ RUN ] FunctionTest.InvcbrtDouble -31: [ OK ] FunctionTest.InvcbrtDouble (0 ms) +31: [ OK ] FunctionTest.InvcbrtDouble (11 ms) 31: [ RUN ] FunctionTest.InvcbrtInteger -31: [ OK ] FunctionTest.InvcbrtInteger (0 ms) +31: [ OK ] FunctionTest.InvcbrtInteger (12 ms) 31: [ RUN ] FunctionTest.SixthrootFloat -31: [ OK ] FunctionTest.SixthrootFloat (0 ms) +31: [ OK ] FunctionTest.SixthrootFloat (13 ms) 31: [ RUN ] FunctionTest.SixthrootDouble -31: [ OK ] FunctionTest.SixthrootDouble (0 ms) +31: [ OK ] FunctionTest.SixthrootDouble (16 ms) 31: [ RUN ] FunctionTest.SixthrootInteger -31: [ OK ] FunctionTest.SixthrootInteger (0 ms) +31: [ OK ] FunctionTest.SixthrootInteger (13 ms) 31: [ RUN ] FunctionTest.InvsixthrootFloat -31: [ OK ] FunctionTest.InvsixthrootFloat (0 ms) +31: [ OK ] FunctionTest.InvsixthrootFloat (13 ms) 31: [ RUN ] FunctionTest.InvsixthrootDouble -31: [ OK ] FunctionTest.InvsixthrootDouble (0 ms) +31: [ OK ] FunctionTest.InvsixthrootDouble (14 ms) 31: [ RUN ] FunctionTest.InvsixthrootInteger -31: [ OK ] FunctionTest.InvsixthrootInteger (0 ms) +31: [ OK ] FunctionTest.InvsixthrootInteger (12 ms) 31: [ RUN ] FunctionTest.Powers 31: [ OK ] FunctionTest.Powers (0 ms) 31: [ RUN ] FunctionTest.ErfInvFloat -31: [ OK ] FunctionTest.ErfInvFloat (0 ms) +31: [ OK ] FunctionTest.ErfInvFloat (13 ms) 31: [ RUN ] FunctionTest.ErfInvDouble -31: [ OK ] FunctionTest.ErfInvDouble (0 ms) +31: [ OK ] FunctionTest.ErfInvDouble (13 ms) 31: [ RUN ] FunctionTest.ErfAndErfInvAreInversesFloat 31: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 31: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 31: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -31: [----------] 21 tests from FunctionTest (0 ms total) +31: [----------] 21 tests from FunctionTest (215 ms total) 31: 31: [----------] 1 test from FunctionTestIntegerTypes/0, where TypeParam = char 31: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -116149,10 +116508,10 @@ 31: 31: [----------] 2 tests from InvertMatrixTest 31: [ RUN ] InvertMatrixTest.IdentityIsImpotent -31: [ OK ] InvertMatrixTest.IdentityIsImpotent (0 ms) +31: [ OK ] InvertMatrixTest.IdentityIsImpotent (12 ms) 31: [ RUN ] InvertMatrixTest.ComputesInverse 31: [ OK ] InvertMatrixTest.ComputesInverse (0 ms) -31: [----------] 2 tests from InvertMatrixTest (0 ms total) +31: [----------] 2 tests from InvertMatrixTest (12 ms total) 31: 31: [----------] 17 tests from MatrixTest 31: [ RUN ] MatrixTest.canSetFromArray @@ -116287,7 +116646,7 @@ 31: [ RUN ] PaddedVectorTest/0.DefaultConstructorWorks 31: [ OK ] PaddedVectorTest/0.DefaultConstructorWorks (0 ms) 31: [ RUN ] PaddedVectorTest/0.ResizeWorks -31: [ OK ] PaddedVectorTest/0.ResizeWorks (0 ms) +31: [ OK ] PaddedVectorTest/0.ResizeWorks (15 ms) 31: [ RUN ] PaddedVectorTest/0.ReserveWorks 31: [ OK ] PaddedVectorTest/0.ReserveWorks (0 ms) 31: [ RUN ] PaddedVectorTest/0.ReserveWorksTheSameAsNoReserve @@ -116306,7 +116665,7 @@ 31: [ OK ] PaddedVectorTest/0.CanMoveAssign (0 ms) 31: [ RUN ] PaddedVectorTest/0.CanSwap 31: [ OK ] PaddedVectorTest/0.CanSwap (0 ms) -31: [----------] 11 tests from PaddedVectorTest/0 (0 ms total) +31: [----------] 11 tests from PaddedVectorTest/0 (15 ms total) 31: 31: [----------] 11 tests from PaddedVectorTest/1, where TypeParam = std::allocator 31: [ RUN ] PaddedVectorTest/1.DefaultConstructorWorks @@ -116617,9 +116976,9 @@ 31: [----------] 40 tests from RVecTest (0 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 304 tests from 38 test suites ran. (26 ms total) +31: [==========] 304 tests from 38 test suites ran. (350 ms total) 31: [ PASSED ] 304 tests. -31/87 Test #31: MathUnitTests ............................. Passed 0.04 sec +31/87 Test #31: MathUnitTests ............................. Passed 0.52 sec test 32 Start 32: MdrunUtilityUnitTests @@ -116676,12 +117035,12 @@ 32: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 32: NOTE: Affinity setting for 1/2 threads failed. 32: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -32: [----------] 17 tests from ThreadAffinityTest (1 ms total) +32: [----------] 17 tests from ThreadAffinityTest (2 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 21 tests from 2 test suites ran. (1 ms total) +32: [==========] 21 tests from 2 test suites ran. (2 ms total) 32: [ PASSED ] 21 tests. -32/87 Test #32: MdrunUtilityUnitTests ..................... Passed 0.01 sec +32/87 Test #32: MdrunUtilityUnitTests ..................... Passed 0.03 sec test 33 Start 33: MdrunUtilityMpiUnitTests @@ -116694,16 +117053,16 @@ 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode 33: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (1 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -33: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (0 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (2 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -33: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (1 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled 33: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto 33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -33: [----------] 6 tests from ThreadAffinityMultiRankTest (3 ms total) +33: [----------] 6 tests from ThreadAffinityMultiRankTest (7 ms total) 33: 33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly @@ -116711,21 +117070,21 @@ 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly 33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly 33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly 33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (1 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly 33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) -33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (3 ms total) +33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (6 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 13 tests from 2 test suites ran. (7 ms total) +33: [==========] 13 tests from 2 test suites ran. (14 ms total) 33: [ PASSED ] 13 tests. -33/87 Test #33: MdrunUtilityMpiUnitTests .................. Passed 0.02 sec +33/87 Test #33: MdrunUtilityMpiUnitTests .................. Passed 0.03 sec test 34 Start 34: MDSpanTests @@ -116822,7 +117181,7 @@ 34: [----------] Global test environment tear-down 34: [==========] 32 tests from 7 test suites ran. (0 ms total) 34: [ PASSED ] 32 tests. -34/87 Test #34: MDSpanTests ............................... Passed 0.01 sec +34/87 Test #34: MDSpanTests ............................... Passed 0.08 sec test 35 Start 35: MdtypesUnitTest @@ -116855,10 +117214,10 @@ 35: 35: [----------] 2 tests from CheckpointDataTest 35: [ RUN ] CheckpointDataTest.SingleDataTest -35: [ OK ] CheckpointDataTest.SingleDataTest (12 ms) +35: [ OK ] CheckpointDataTest.SingleDataTest (32 ms) 35: [ RUN ] CheckpointDataTest.MultiDataTest -35: [ OK ] CheckpointDataTest.MultiDataTest (79 ms) -35: [----------] 2 tests from CheckpointDataTest (92 ms total) +35: [ OK ] CheckpointDataTest.MultiDataTest (118 ms) +35: [----------] 2 tests from CheckpointDataTest (151 ms total) 35: 35: [----------] 7 tests from ForceBuffers 35: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -117011,7 +117370,7 @@ 35: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 35: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 35: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total) +35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total) 35: 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 35: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -117047,9 +117406,9 @@ 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 97 tests from 7 test suites ran. (92 ms total) +35: [==========] 97 tests from 7 test suites ran. (153 ms total) 35: [ PASSED ] 97 tests. -35/87 Test #35: MdtypesUnitTest ........................... Passed 0.10 sec +35/87 Test #35: MdtypesUnitTest ........................... Passed 0.32 sec test 36 Start 36: OnlineHelpUnitTests @@ -117060,64 +117419,64 @@ 36: [----------] Global test environment set-up. 36: [----------] 6 tests from TextTableFormatterTest 36: [ RUN ] TextTableFormatterTest.HandlesBasicCase -36: [ OK ] TextTableFormatterTest.HandlesBasicCase (0 ms) +36: [ OK ] TextTableFormatterTest.HandlesBasicCase (14 ms) 36: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles -36: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (0 ms) +36: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (13 ms) 36: [ RUN ] TextTableFormatterTest.HandlesIndentation -36: [ OK ] TextTableFormatterTest.HandlesIndentation (0 ms) +36: [ OK ] TextTableFormatterTest.HandlesIndentation (14 ms) 36: [ RUN ] TextTableFormatterTest.HandlesOverflowingLines -36: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (0 ms) +36: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (13 ms) 36: [ RUN ] TextTableFormatterTest.HandlesLastColumnFolding -36: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) +36: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (14 ms) 36: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns -36: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) -36: [----------] 6 tests from TextTableFormatterTest (0 ms total) +36: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (14 ms) +36: [----------] 6 tests from TextTableFormatterTest (84 ms total) 36: 36: [----------] 3 tests from HelpManagerTest 36: [ RUN ] HelpManagerTest.HandlesRootTopic -36: [ OK ] HelpManagerTest.HandlesRootTopic (0 ms) +36: [ OK ] HelpManagerTest.HandlesRootTopic (13 ms) 36: [ RUN ] HelpManagerTest.HandlesSubTopics 36: [ OK ] HelpManagerTest.HandlesSubTopics (0 ms) 36: [ RUN ] HelpManagerTest.HandlesInvalidTopics -36: [ OK ] HelpManagerTest.HandlesInvalidTopics (0 ms) -36: [----------] 3 tests from HelpManagerTest (0 ms total) +36: [ OK ] HelpManagerTest.HandlesInvalidTopics (17 ms) +36: [----------] 3 tests from HelpManagerTest (30 ms total) 36: 36: [----------] 2 tests from HelpTopicFormattingTest 36: [ RUN ] HelpTopicFormattingTest.FormatsSimpleTopic -36: [ OK ] HelpTopicFormattingTest.FormatsSimpleTopic (0 ms) +36: [ OK ] HelpTopicFormattingTest.FormatsSimpleTopic (12 ms) 36: [ RUN ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics -36: [ OK ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics (0 ms) -36: [----------] 2 tests from HelpTopicFormattingTest (0 ms total) +36: [ OK ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics (14 ms) +36: [----------] 2 tests from HelpTopicFormattingTest (27 ms total) 36: 36: [----------] 11 tests from HelpWriterContextTest 36: [ RUN ] HelpWriterContextTest.FormatsParagraphs -36: [ OK ] HelpWriterContextTest.FormatsParagraphs (0 ms) +36: [ OK ] HelpWriterContextTest.FormatsParagraphs (13 ms) 36: [ RUN ] HelpWriterContextTest.FormatsRstStyleParagraphs -36: [ OK ] HelpWriterContextTest.FormatsRstStyleParagraphs (0 ms) +36: [ OK ] HelpWriterContextTest.FormatsRstStyleParagraphs (13 ms) 36: [ RUN ] HelpWriterContextTest.CleansUpExtraWhitespace -36: [ OK ] HelpWriterContextTest.CleansUpExtraWhitespace (0 ms) +36: [ OK ] HelpWriterContextTest.CleansUpExtraWhitespace (14 ms) 36: [ RUN ] HelpWriterContextTest.FormatsLiteralText -36: [ OK ] HelpWriterContextTest.FormatsLiteralText (0 ms) +36: [ OK ] HelpWriterContextTest.FormatsLiteralText (14 ms) 36: [ RUN ] HelpWriterContextTest.FormatsLiteralTextAtBeginning -36: [ OK ] HelpWriterContextTest.FormatsLiteralTextAtBeginning (0 ms) +36: [ OK ] HelpWriterContextTest.FormatsLiteralTextAtBeginning (13 ms) 36: [ RUN ] HelpWriterContextTest.FormatsLiteralTextWithIndentation -36: [ OK ] HelpWriterContextTest.FormatsLiteralTextWithIndentation (0 ms) +36: [ OK ] HelpWriterContextTest.FormatsLiteralTextWithIndentation (17 ms) 36: [ RUN ] HelpWriterContextTest.FormatsBulletList -36: [ OK ] HelpWriterContextTest.FormatsBulletList (0 ms) +36: [ OK ] HelpWriterContextTest.FormatsBulletList (13 ms) 36: [ RUN ] HelpWriterContextTest.FormatsEnumeratedList -36: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (0 ms) +36: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (13 ms) 36: [ RUN ] HelpWriterContextTest.FormatsSimpleTable -36: [ OK ] HelpWriterContextTest.FormatsSimpleTable (0 ms) +36: [ OK ] HelpWriterContextTest.FormatsSimpleTable (14 ms) 36: [ RUN ] HelpWriterContextTest.FormatsGridTable -36: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) +36: [ OK ] HelpWriterContextTest.FormatsGridTable (14 ms) 36: [ RUN ] HelpWriterContextTest.FormatsTitles -36: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -36: [----------] 11 tests from HelpWriterContextTest (0 ms total) +36: [ OK ] HelpWriterContextTest.FormatsTitles (11 ms) +36: [----------] 11 tests from HelpWriterContextTest (153 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 22 tests from 4 test suites ran. (1 ms total) +36: [==========] 22 tests from 4 test suites ran. (295 ms total) 36: [ PASSED ] 22 tests. -36/87 Test #36: OnlineHelpUnitTests ....................... Passed 0.01 sec +36/87 Test #36: OnlineHelpUnitTests ....................... Passed 0.38 sec test 37 Start 37: OptionsUnitTests @@ -117134,10 +117493,10 @@ 37: [ RUN ] AbstractOptionStorageTest.HandlesValueAddition 37: [ OK ] AbstractOptionStorageTest.HandlesValueAddition (0 ms) 37: [ RUN ] AbstractOptionStorageTest.HandlesTooManyValueAddition -37: [ OK ] AbstractOptionStorageTest.HandlesTooManyValueAddition (0 ms) +37: [ OK ] AbstractOptionStorageTest.HandlesTooManyValueAddition (11 ms) 37: [ RUN ] AbstractOptionStorageTest.AllowsEmptyValues 37: [ OK ] AbstractOptionStorageTest.AllowsEmptyValues (0 ms) -37: [----------] 5 tests from AbstractOptionStorageTest (0 ms total) +37: [----------] 5 tests from AbstractOptionStorageTest (11 ms total) 37: 37: [----------] 10 tests from FileNameOptionTest 37: [ RUN ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension @@ -117372,40 +117731,40 @@ 37: 37: [----------] 6 tests from TreeValueSupportAdjustTest 37: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultValues -37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (0 ms) +37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (22 ms) 37: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultVectorValues -37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (0 ms) +37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (13 ms) 37: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultObjectValues -37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (0 ms) +37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (13 ms) 37: [ RUN ] TreeValueSupportAdjustTest.NormalizesValues -37: [ OK ] TreeValueSupportAdjustTest.NormalizesValues (0 ms) +37: [ OK ] TreeValueSupportAdjustTest.NormalizesValues (14 ms) 37: [ RUN ] TreeValueSupportAdjustTest.MergesDefaultValues -37: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) +37: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (13 ms) 37: [ RUN ] TreeValueSupportAdjustTest.OrdersValues -37: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) -37: [----------] 6 tests from TreeValueSupportAdjustTest (0 ms total) +37: [ OK ] TreeValueSupportAdjustTest.OrdersValues (14 ms) +37: [----------] 6 tests from TreeValueSupportAdjustTest (92 ms total) 37: 37: [----------] 7 tests from TreeValueSupportTest 37: [ RUN ] TreeValueSupportTest.SupportsBooleanOption -37: [ OK ] TreeValueSupportTest.SupportsBooleanOption (0 ms) +37: [ OK ] TreeValueSupportTest.SupportsBooleanOption (13 ms) 37: [ RUN ] TreeValueSupportTest.SupportsIntegerOption -37: [ OK ] TreeValueSupportTest.SupportsIntegerOption (0 ms) +37: [ OK ] TreeValueSupportTest.SupportsIntegerOption (14 ms) 37: [ RUN ] TreeValueSupportTest.SupportsInt64Option -37: [ OK ] TreeValueSupportTest.SupportsInt64Option (0 ms) +37: [ OK ] TreeValueSupportTest.SupportsInt64Option (13 ms) 37: [ RUN ] TreeValueSupportTest.SupportsStringOption -37: [ OK ] TreeValueSupportTest.SupportsStringOption (0 ms) +37: [ OK ] TreeValueSupportTest.SupportsStringOption (16 ms) 37: [ RUN ] TreeValueSupportTest.SupportsFloatOption -37: [ OK ] TreeValueSupportTest.SupportsFloatOption (0 ms) +37: [ OK ] TreeValueSupportTest.SupportsFloatOption (13 ms) 37: [ RUN ] TreeValueSupportTest.SupportsDoubleOption -37: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) +37: [ OK ] TreeValueSupportTest.SupportsDoubleOption (14 ms) 37: [ RUN ] TreeValueSupportTest.SupportsEnumOption -37: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -37: [----------] 7 tests from TreeValueSupportTest (0 ms total) +37: [ OK ] TreeValueSupportTest.SupportsEnumOption (15 ms) +37: [----------] 7 tests from TreeValueSupportTest (101 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 111 tests from 18 test suites ran. (1 ms total) +37: [==========] 111 tests from 18 test suites ran. (207 ms total) 37: [ PASSED ] 111 tests. -37/87 Test #37: OptionsUnitTests .......................... Passed 0.01 sec +37/87 Test #37: OptionsUnitTests .......................... Passed 0.38 sec test 38 Start 38: PbcutilUnitTest @@ -117428,7 +117787,7 @@ 38: 38: [----------] 5 tests from PbcTest 38: [ RUN ] PbcTest.CalcShiftsWorks -38: [ OK ] PbcTest.CalcShiftsWorks (0 ms) +38: [ OK ] PbcTest.CalcShiftsWorks (13 ms) 38: [ RUN ] PbcTest.PutAtomsInCubicBoxAlreadyInBox 38: [ OK ] PbcTest.PutAtomsInCubicBoxAlreadyInBox (0 ms) 38: [ RUN ] PbcTest.PutAtomsInCubicBoxFromOutsideBox @@ -117437,7 +117796,7 @@ 38: [ OK ] PbcTest.PutAtomsInTriclinicBoxFromOutsideBox (0 ms) 38: [ RUN ] PbcTest.PutAtomsInBoxHandlesInf 38: [ OK ] PbcTest.PutAtomsInBoxHandlesInf (0 ms) -38: [----------] 5 tests from PbcTest (0 ms total) +38: [----------] 5 tests from PbcTest (13 ms total) 38: 38: [----------] 2 tests from PbcEnumsTest 38: [ RUN ] PbcEnumsTest.CenteringTypeNamesAreCorrect @@ -117448,65 +117807,65 @@ 38: 38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 (13 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 (13 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 (12 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 (13 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 (14 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 (13 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 (14 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 (13 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 (13 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 (14 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 (12 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 (13 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 (14 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 (13 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 (13 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 (14 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 (11 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 (14 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 (11 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 (13 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 (13 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 (13 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 (13 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 (14 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/24 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/24 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/24 (11 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (14 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (3 ms total) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (13 ms) +38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (367 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 37 tests from 5 test suites ran. (3 ms total) +38: [==========] 37 tests from 5 test suites ran. (381 ms total) 38: [ PASSED ] 37 tests. -38/87 Test #38: PbcutilUnitTest ........................... Passed 0.01 sec +38/87 Test #38: PbcutilUnitTest ........................... Passed 0.48 sec test 39 Start 39: RandomUnitTests @@ -117517,36 +117876,36 @@ 39: [----------] Global test environment set-up. 39: [----------] 4 tests from ExponentialDistributionTest 39: [ RUN ] ExponentialDistributionTest.Output -39: [ OK ] ExponentialDistributionTest.Output (0 ms) +39: [ OK ] ExponentialDistributionTest.Output (12 ms) 39: [ RUN ] ExponentialDistributionTest.Logical 39: [ OK ] ExponentialDistributionTest.Logical (0 ms) 39: [ RUN ] ExponentialDistributionTest.Reset 39: [ OK ] ExponentialDistributionTest.Reset (0 ms) 39: [ RUN ] ExponentialDistributionTest.AltParam 39: [ OK ] ExponentialDistributionTest.AltParam (0 ms) -39: [----------] 4 tests from ExponentialDistributionTest (0 ms total) +39: [----------] 4 tests from ExponentialDistributionTest (12 ms total) 39: 39: [----------] 4 tests from GammaDistributionTest 39: [ RUN ] GammaDistributionTest.Output -39: [ OK ] GammaDistributionTest.Output (0 ms) +39: [ OK ] GammaDistributionTest.Output (13 ms) 39: [ RUN ] GammaDistributionTest.Logical 39: [ OK ] GammaDistributionTest.Logical (0 ms) 39: [ RUN ] GammaDistributionTest.Reset 39: [ OK ] GammaDistributionTest.Reset (0 ms) 39: [ RUN ] GammaDistributionTest.AltParam 39: [ OK ] GammaDistributionTest.AltParam (0 ms) -39: [----------] 4 tests from GammaDistributionTest (0 ms total) +39: [----------] 4 tests from GammaDistributionTest (13 ms total) 39: 39: [----------] 4 tests from NormalDistributionTest 39: [ RUN ] NormalDistributionTest.Output -39: [ OK ] NormalDistributionTest.Output (0 ms) +39: [ OK ] NormalDistributionTest.Output (14 ms) 39: [ RUN ] NormalDistributionTest.Logical 39: [ OK ] NormalDistributionTest.Logical (0 ms) 39: [ RUN ] NormalDistributionTest.Reset 39: [ OK ] NormalDistributionTest.Reset (0 ms) 39: [ RUN ] NormalDistributionTest.AltParam 39: [ OK ] NormalDistributionTest.AltParam (0 ms) -39: [----------] 4 tests from NormalDistributionTest (0 ms total) +39: [----------] 4 tests from NormalDistributionTest (14 ms total) 39: 39: [----------] 1 test from SeedTest 39: [ RUN ] SeedTest.makeRandomSeed @@ -117555,18 +117914,18 @@ 39: 39: [----------] 6 tests from TabulatedNormalDistributionTest 39: [ RUN ] TabulatedNormalDistributionTest.Output14 -39: [ OK ] TabulatedNormalDistributionTest.Output14 (0 ms) +39: [ OK ] TabulatedNormalDistributionTest.Output14 (15 ms) 39: [ RUN ] TabulatedNormalDistributionTest.Output16 -39: [ OK ] TabulatedNormalDistributionTest.Output16 (0 ms) +39: [ OK ] TabulatedNormalDistributionTest.Output16 (11 ms) 39: [ RUN ] TabulatedNormalDistributionTest.OutputDouble14 -39: [ OK ] TabulatedNormalDistributionTest.OutputDouble14 (0 ms) +39: [ OK ] TabulatedNormalDistributionTest.OutputDouble14 (14 ms) 39: [ RUN ] TabulatedNormalDistributionTest.Logical 39: [ OK ] TabulatedNormalDistributionTest.Logical (0 ms) 39: [ RUN ] TabulatedNormalDistributionTest.Reset 39: [ OK ] TabulatedNormalDistributionTest.Reset (0 ms) 39: [ RUN ] TabulatedNormalDistributionTest.AltParam 39: [ OK ] TabulatedNormalDistributionTest.AltParam (0 ms) -39: [----------] 6 tests from TabulatedNormalDistributionTest (0 ms total) +39: [----------] 6 tests from TabulatedNormalDistributionTest (41 ms total) 39: 39: [----------] 1 test from TabulatedNormalDistributionTableTest 39: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties @@ -117577,7 +117936,7 @@ 39: [ RUN ] ThreeFry2x64Test.Logical 39: [ OK ] ThreeFry2x64Test.Logical (0 ms) 39: [ RUN ] ThreeFry2x64Test.InternalCounterSequence -39: [ OK ] ThreeFry2x64Test.InternalCounterSequence (0 ms) +39: [ OK ] ThreeFry2x64Test.InternalCounterSequence (13 ms) 39: [ RUN ] ThreeFry2x64Test.Reseed 39: [ OK ] ThreeFry2x64Test.Reseed (0 ms) 39: [ RUN ] ThreeFry2x64Test.Discard @@ -117586,57 +117945,57 @@ 39: [ OK ] ThreeFry2x64Test.InvalidCounter (0 ms) 39: [ RUN ] ThreeFry2x64Test.ExhaustInternalCounter 39: [ OK ] ThreeFry2x64Test.ExhaustInternalCounter (0 ms) -39: [----------] 6 tests from ThreeFry2x64Test (0 ms total) +39: [----------] 6 tests from ThreeFry2x64Test (13 ms total) 39: 39: [----------] 4 tests from UniformIntDistributionTest 39: [ RUN ] UniformIntDistributionTest.Output -39: [ OK ] UniformIntDistributionTest.Output (0 ms) +39: [ OK ] UniformIntDistributionTest.Output (15 ms) 39: [ RUN ] UniformIntDistributionTest.Logical 39: [ OK ] UniformIntDistributionTest.Logical (0 ms) 39: [ RUN ] UniformIntDistributionTest.Reset 39: [ OK ] UniformIntDistributionTest.Reset (0 ms) 39: [ RUN ] UniformIntDistributionTest.AltParam 39: [ OK ] UniformIntDistributionTest.AltParam (0 ms) -39: [----------] 4 tests from UniformIntDistributionTest (0 ms total) +39: [----------] 4 tests from UniformIntDistributionTest (15 ms total) 39: 39: [----------] 5 tests from UniformRealDistributionTest 39: [ RUN ] UniformRealDistributionTest.GenerateCanonical -39: [ OK ] UniformRealDistributionTest.GenerateCanonical (0 ms) +39: [ OK ] UniformRealDistributionTest.GenerateCanonical (14 ms) 39: [ RUN ] UniformRealDistributionTest.Output -39: [ OK ] UniformRealDistributionTest.Output (0 ms) +39: [ OK ] UniformRealDistributionTest.Output (14 ms) 39: [ RUN ] UniformRealDistributionTest.Logical 39: [ OK ] UniformRealDistributionTest.Logical (0 ms) 39: [ RUN ] UniformRealDistributionTest.Reset 39: [ OK ] UniformRealDistributionTest.Reset (0 ms) 39: [ RUN ] UniformRealDistributionTest.AltParam 39: [ OK ] UniformRealDistributionTest.AltParam (0 ms) -39: [----------] 5 tests from UniformRealDistributionTest (0 ms total) +39: [----------] 5 tests from UniformRealDistributionTest (28 ms total) 39: 39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/0 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (0 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (15 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/1 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (0 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (13 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/2 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/2 (0 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/2 (12 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 (0 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 (9 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 (0 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 (13 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 (0 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 (14 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 (0 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 (14 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (13 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (0 ms) -39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (11 ms) +39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (119 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 44 tests from 10 test suites ran. (1 ms total) +39: [==========] 44 tests from 10 test suites ran. (260 ms total) 39: [ PASSED ] 44 tests. -39/87 Test #39: RandomUnitTests ........................... Passed 0.01 sec +39/87 Test #39: RandomUnitTests ........................... Passed 0.37 sec test 40 Start 40: RestraintTests @@ -117653,7 +118012,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 1 test from 1 test suite ran. (0 ms total) 40: [ PASSED ] 1 test. -40/87 Test #40: RestraintTests ............................ Passed 0.01 sec +40/87 Test #40: RestraintTests ............................ Passed 0.09 sec test 41 Start 41: TableUnitTests @@ -117668,7 +118027,7 @@ 41: [ RUN ] SplineTableTest/0.Sinc 41: [ OK ] SplineTableTest/0.Sinc (0 ms) 41: [ RUN ] SplineTableTest/0.LJ12 -41: [ OK ] SplineTableTest/0.LJ12 (4 ms) +41: [ OK ] SplineTableTest/0.LJ12 (7 ms) 41: [ RUN ] SplineTableTest/0.PmeCorrection 41: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 41: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput @@ -117676,14 +118035,14 @@ 41: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 41: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 41: [ RUN ] SplineTableTest/0.TwoFunctions -41: [ OK ] SplineTableTest/0.TwoFunctions (7 ms) +41: [ OK ] SplineTableTest/0.TwoFunctions (11 ms) 41: [ RUN ] SplineTableTest/0.ThreeFunctions -41: [ OK ] SplineTableTest/0.ThreeFunctions (8 ms) +41: [ OK ] SplineTableTest/0.ThreeFunctions (15 ms) 41: [ RUN ] SplineTableTest/0.Simd -41: [ OK ] SplineTableTest/0.Simd (1 ms) +41: [ OK ] SplineTableTest/0.Simd (2 ms) 41: [ RUN ] SplineTableTest/0.SimdTwoFunctions -41: [ OK ] SplineTableTest/0.SimdTwoFunctions (7 ms) -41: [----------] 10 tests from SplineTableTest/0 (30 ms total) +41: [ OK ] SplineTableTest/0.SimdTwoFunctions (11 ms) +41: [----------] 10 tests from SplineTableTest/0 (50 ms total) 41: 41: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 41: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -117691,7 +118050,7 @@ 41: [ RUN ] SplineTableTest/1.Sinc 41: [ OK ] SplineTableTest/1.Sinc (0 ms) 41: [ RUN ] SplineTableTest/1.LJ12 -41: [ OK ] SplineTableTest/1.LJ12 (9 ms) +41: [ OK ] SplineTableTest/1.LJ12 (15 ms) 41: [ RUN ] SplineTableTest/1.PmeCorrection 41: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) 41: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput @@ -117699,19 +118058,19 @@ 41: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 41: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 41: [ RUN ] SplineTableTest/1.TwoFunctions -41: [ OK ] SplineTableTest/1.TwoFunctions (19 ms) +41: [ OK ] SplineTableTest/1.TwoFunctions (32 ms) 41: [ RUN ] SplineTableTest/1.ThreeFunctions -41: [ OK ] SplineTableTest/1.ThreeFunctions (21 ms) +41: [ OK ] SplineTableTest/1.ThreeFunctions (32 ms) 41: [ RUN ] SplineTableTest/1.Simd -41: [ OK ] SplineTableTest/1.Simd (4 ms) +41: [ OK ] SplineTableTest/1.Simd (5 ms) 41: [ RUN ] SplineTableTest/1.SimdTwoFunctions -41: [ OK ] SplineTableTest/1.SimdTwoFunctions (16 ms) -41: [----------] 10 tests from SplineTableTest/1 (73 ms total) +41: [ OK ] SplineTableTest/1.SimdTwoFunctions (24 ms) +41: [----------] 10 tests from SplineTableTest/1 (113 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 20 tests from 2 test suites ran. (103 ms total) +41: [==========] 20 tests from 2 test suites ran. (164 ms total) 41: [ PASSED ] 20 tests. -41/87 Test #41: TableUnitTests ............................ Passed 0.11 sec +41/87 Test #41: TableUnitTests ............................ Passed 0.28 sec test 42 Start 42: TaskAssignmentUnitTests @@ -117735,7 +118094,7 @@ 42: [----------] Global test environment tear-down 42: [==========] 3 tests from 2 test suites ran. (0 ms total) 42: [ PASSED ] 3 tests. -42/87 Test #42: TaskAssignmentUnitTests ................... Passed 0.01 sec +42/87 Test #42: TaskAssignmentUnitTests ................... Passed 0.10 sec test 43 Start 43: GmxTimingTests @@ -117762,7 +118121,7 @@ 43: [----------] Global test environment tear-down 43: [==========] 6 tests from 1 test suite ran. (1 ms total) 43: [ PASSED ] 6 tests. -43/87 Test #43: GmxTimingTests ............................ Passed 0.01 sec +43/87 Test #43: GmxTimingTests ............................ Passed 0.10 sec test 44 Start 44: TopologyTest @@ -117816,7 +118175,7 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) +44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (72 ms) 44: [ RUN ] IndexTest.WriteIndexWorks 44: 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -117828,7 +118187,7 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.WriteIndexWorks (1 ms) +44: [ OK ] IndexTest.WriteIndexWorks (22 ms) 44: [ RUN ] IndexTest.WriteAndReadIndexWorks 44: 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -117840,8 +118199,8 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) -44: [----------] 3 tests from IndexTest (5 ms total) +44: [ OK ] IndexTest.WriteAndReadIndexWorks (11 ms) +44: [----------] 3 tests from IndexTest (107 ms total) 44: 44: [----------] 4 tests from MtopTest 44: [ RUN ] MtopTest.RangeBasedLoop @@ -117863,47 +118222,47 @@ 44: 44: [----------] 13 tests from StringTableTest 44: [ RUN ] StringTableTest.AddSingleEntry -44: [ OK ] StringTableTest.AddSingleEntry (0 ms) +44: [ OK ] StringTableTest.AddSingleEntry (10 ms) 44: [ RUN ] StringTableTest.CanAccessWithAt -44: [ OK ] StringTableTest.CanAccessWithAt (0 ms) +44: [ OK ] StringTableTest.CanAccessWithAt (12 ms) 44: [ RUN ] StringTableTest.CanAccessWithBracket -44: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) +44: [ OK ] StringTableTest.CanAccessWithBracket (11 ms) 44: [ RUN ] StringTableTest.ThrowsOutOfRange -44: [ OK ] StringTableTest.ThrowsOutOfRange (0 ms) +44: [ OK ] StringTableTest.ThrowsOutOfRange (24 ms) 44: [ RUN ] StringTableTest.StringCompareIsCorrect -44: [ OK ] StringTableTest.StringCompareIsCorrect (0 ms) +44: [ OK ] StringTableTest.StringCompareIsCorrect (11 ms) 44: [ RUN ] StringTableTest.AddTwoDistinctEntries -44: [ OK ] StringTableTest.AddTwoDistinctEntries (0 ms) +44: [ OK ] StringTableTest.AddTwoDistinctEntries (12 ms) 44: [ RUN ] StringTableTest.TryToAddDuplicates -44: [ OK ] StringTableTest.TryToAddDuplicates (0 ms) +44: [ OK ] StringTableTest.TryToAddDuplicates (9 ms) 44: [ RUN ] StringTableTest.AddLargeNumberOfEntries -44: [ OK ] StringTableTest.AddLargeNumberOfEntries (0 ms) +44: [ OK ] StringTableTest.AddLargeNumberOfEntries (11 ms) 44: [ RUN ] StringTableTest.NoDuplicatesInLargeTable -44: [ OK ] StringTableTest.NoDuplicatesInLargeTable (0 ms) +44: [ OK ] StringTableTest.NoDuplicatesInLargeTable (12 ms) 44: [ RUN ] StringTableTest.CanWriteToBuffer -44: [ OK ] StringTableTest.CanWriteToBuffer (0 ms) +44: [ OK ] StringTableTest.CanWriteToBuffer (23 ms) 44: [ RUN ] StringTableTest.Roundtrip 44: [ OK ] StringTableTest.Roundtrip (0 ms) 44: [ RUN ] StringTableTest.RoundtripWithCorrectStringIndices -44: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) +44: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (11 ms) 44: [ RUN ] StringTableTest.CanCopyToLegacyTable 44: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -44: [----------] 13 tests from StringTableTest (0 ms total) +44: [----------] 13 tests from StringTableTest (152 ms total) 44: 44: [----------] 6 tests from LegacySymtabTest 44: [ RUN ] LegacySymtabTest.EmptyOnOpen 44: [ OK ] LegacySymtabTest.EmptyOnOpen (0 ms) 44: [ RUN ] LegacySymtabTest.AddSingleEntry -44: [ OK ] LegacySymtabTest.AddSingleEntry (0 ms) +44: [ OK ] LegacySymtabTest.AddSingleEntry (11 ms) 44: [ RUN ] LegacySymtabTest.AddTwoDistinctEntries 44: [ OK ] LegacySymtabTest.AddTwoDistinctEntries (0 ms) 44: [ RUN ] LegacySymtabTest.TryToAddDuplicates 44: [ OK ] LegacySymtabTest.TryToAddDuplicates (0 ms) 44: [ RUN ] LegacySymtabTest.AddLargeNumberOfEntries -44: [ OK ] LegacySymtabTest.AddLargeNumberOfEntries (0 ms) +44: [ OK ] LegacySymtabTest.AddLargeNumberOfEntries (10 ms) 44: [ RUN ] LegacySymtabTest.NoDuplicatesInLargeTable -44: [ OK ] LegacySymtabTest.NoDuplicatesInLargeTable (0 ms) -44: [----------] 6 tests from LegacySymtabTest (0 ms total) +44: [ OK ] LegacySymtabTest.NoDuplicatesInLargeTable (13 ms) +44: [----------] 6 tests from LegacySymtabTest (36 ms total) 44: 44: [----------] 5 tests from TopSortTest 44: [ RUN ] TopSortTest.WorksOnEmptyIdef @@ -117920,230 +118279,230 @@ 44: 44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 (9 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 (9 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 (9 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/3 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/3 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/3 (10 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/4 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/4 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/4 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/5 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/5 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/5 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/6 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/6 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/6 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 (7 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/14 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/14 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/14 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 (9 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 (9 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 (9 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 (10 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 (8 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 (10 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 (9 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 (10 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 (10 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/24 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/24 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/24 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/25 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/25 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/25 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 (9 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/27 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/27 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/27 (9 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 (8 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 (10 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 (10 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/31 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/31 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/31 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/32 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/32 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/32 (10 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/33 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/33 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/33 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/39 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/39 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/39 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/42 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/42 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/42 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/43 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/43 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/43 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/44 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/44 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/44 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 (14 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/48 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/48 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/48 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 (13 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/51 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/51 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/51 (9 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 (8 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 (9 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 (10 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/1 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/1 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/1 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/2 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/2 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/2 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/3 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/3 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/3 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/5 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/5 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/5 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 (10 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/10 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/10 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/10 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/15 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/15 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/15 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/16 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/16 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/16 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/17 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/17 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/17 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/18 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/18 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/18 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/19 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/19 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/19 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/20 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/20 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/20 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/21 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/21 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/21 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 (14 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/25 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/25 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/25 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/26 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/26 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/26 (14 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/27 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/27 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/27 (10 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/28 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/28 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/28 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/31 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/31 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/31 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/32 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/32 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/32 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/33 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/33 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/33 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/38 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/38 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/38 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/39 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/39 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/39 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/40 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/40 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/40 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/42 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/42 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/42 (14 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/47 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/47 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/47 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/48 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/48 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/48 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 (12 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 (9 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (11 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (5 ms total) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (10 ms) +44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (1239 ms total) 44: 44: [----------] Global test environment tear-down -44: [==========] 153 tests from 10 test suites ran. (12 ms total) +44: [==========] 153 tests from 10 test suites ran. (1535 ms total) 44: [ PASSED ] 153 tests. 44: 44: YOU HAVE 1 DISABLED TEST 44: -44/87 Test #44: TopologyTest .............................. Passed 0.03 sec +44/87 Test #44: TopologyTest .............................. Passed 1.67 sec test 45 Start 45: PullTest @@ -118178,7 +118537,7 @@ 45: [----------] Global test environment tear-down 45: [==========] 10 tests from 1 test suite ran. (0 ms total) 45: [ PASSED ] 10 tests. -45/87 Test #45: PullTest .................................. Passed 0.01 sec +45/87 Test #45: PullTest .................................. Passed 0.11 sec test 46 Start 46: SimdUnitTests @@ -118468,12 +118827,12 @@ 46: [ RUN ] SimdFloatingpointTest.blend 46: [ OK ] SimdFloatingpointTest.blend (0 ms) 46: [ RUN ] SimdFloatingpointTest.reduce -46: [ OK ] SimdFloatingpointTest.reduce (0 ms) +46: [ OK ] SimdFloatingpointTest.reduce (11 ms) 46: [ RUN ] SimdFloatingpointTest.cvtFloat2Double 46: [ OK ] SimdFloatingpointTest.cvtFloat2Double (0 ms) 46: [ RUN ] SimdFloatingpointTest.cvtDouble2Float 46: [ OK ] SimdFloatingpointTest.cvtDouble2Float (0 ms) -46: [----------] 42 tests from SimdFloatingpointTest (0 ms total) +46: [----------] 42 tests from SimdFloatingpointTest (11 ms total) 46: 46: [----------] 13 tests from SimdFloatingpointUtilTest 46: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose4 @@ -118555,7 +118914,7 @@ 46: 46: [----------] 56 tests from SimdMathTest 46: [ RUN ] SimdMathTest.generateTestPointsDouble -46: [ OK ] SimdMathTest.generateTestPointsDouble (0 ms) +46: [ OK ] SimdMathTest.generateTestPointsDouble (23 ms) 46: [ RUN ] SimdMathTest.copysign 46: [ OK ] SimdMathTest.copysign (0 ms) 46: [ RUN ] SimdMathTest.invsqrt @@ -118575,7 +118934,7 @@ 46: [ RUN ] SimdMathTest.cbrt 46: [ OK ] SimdMathTest.cbrt (0 ms) 46: [ RUN ] SimdMathTest.invcbrt -46: [ OK ] SimdMathTest.invcbrt (0 ms) +46: [ OK ] SimdMathTest.invcbrt (1 ms) 46: [ RUN ] SimdMathTest.log2 46: [ OK ] SimdMathTest.log2 (0 ms) 46: [ RUN ] SimdMathTest.log @@ -118627,7 +118986,7 @@ 46: [ RUN ] SimdMathTest.cbrtSingleAccuracy 46: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.invcbrtSingleAccuracy -46: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) +46: [ OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.log2SingleAccuracy 46: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.logSingleAccuracy @@ -118666,7 +119025,7 @@ 46: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 46: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -46: [----------] 56 tests from SimdMathTest (25 ms total) +46: [----------] 56 tests from SimdMathTest (50 ms total) 46: 46: [----------] 1 test from EmptyArrayRefTest 46: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -118739,9 +119098,9 @@ 46: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 247 tests from 19 test suites ran. (26 ms total) +46: [==========] 247 tests from 19 test suites ran. (63 ms total) 46: [ PASSED ] 247 tests. -46/87 Test #46: SimdUnitTests ............................. Passed 0.04 sec +46/87 Test #46: SimdUnitTests ............................. Passed 0.19 sec test 47 Start 47: CompatibilityHelpersTests @@ -118789,7 +119148,7 @@ 47: [----------] Global test environment tear-down 47: [==========] 9 tests from 6 test suites ran. (0 ms total) 47: [ PASSED ] 9 tests. -47/87 Test #47: CompatibilityHelpersTests ................. Passed 0.01 sec +47/87 Test #47: CompatibilityHelpersTests ................. Passed 0.06 sec test 48 Start 48: GmxAnaTest @@ -118800,20 +119159,20 @@ 48: [----------] Global test environment set-up. 48: [----------] 7 tests from Entropy 48: [ RUN ] Entropy.Schlitter_300_NoLinear -48: [ OK ] Entropy.Schlitter_300_NoLinear (0 ms) +48: [ OK ] Entropy.Schlitter_300_NoLinear (15 ms) 48: [ RUN ] Entropy.Schlitter_300_Linear -48: [ OK ] Entropy.Schlitter_300_Linear (0 ms) +48: [ OK ] Entropy.Schlitter_300_Linear (13 ms) 48: [ RUN ] Entropy.QuasiHarmonic_300_NoLinear -48: [ OK ] Entropy.QuasiHarmonic_300_NoLinear (0 ms) +48: [ OK ] Entropy.QuasiHarmonic_300_NoLinear (11 ms) 48: [ RUN ] Entropy.QuasiHarmonic_200_NoLinear -48: [ OK ] Entropy.QuasiHarmonic_200_NoLinear (0 ms) +48: [ OK ] Entropy.QuasiHarmonic_200_NoLinear (13 ms) 48: [ RUN ] Entropy.QuasiHarmonic_200_Linear -48: [ OK ] Entropy.QuasiHarmonic_200_Linear (0 ms) +48: [ OK ] Entropy.QuasiHarmonic_200_Linear (11 ms) 48: [ RUN ] Entropy.EntropyCompare_200_Linear -48: [ OK ] Entropy.EntropyCompare_200_Linear (0 ms) +48: [ OK ] Entropy.EntropyCompare_200_Linear (14 ms) 48: [ RUN ] Entropy.EntropyCompare_300_Linear -48: [ OK ] Entropy.EntropyCompare_300_Linear (0 ms) -48: [----------] 7 tests from Entropy (0 ms total) +48: [ OK ] Entropy.EntropyCompare_300_Linear (13 ms) +48: [----------] 7 tests from Entropy (95 ms total) 48: 48: [----------] 2 tests from GmxChiTest 48: [ RUN ] GmxChiTest.gmxchiWorksWithAll @@ -118830,7 +119189,7 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithAll (330 ms) +48: [ OK ] GmxChiTest.gmxchiWorksWithAll (615 ms) 48: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 48: Analyzing from residue 2 to residue 6 48: 5 residues with dihedrals found @@ -118845,8 +119204,8 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (145 ms) -48: [----------] 2 tests from GmxChiTest (519 ms total) +48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (253 ms) +48: [----------] 2 tests from GmxChiTest (928 ms total) 48: 48: [----------] 10 tests from MindistTest 48: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -118860,7 +119219,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistWorksWithSingleAtoms (2 ms) +48: [ OK ] MindistTest.mindistWorksWithSingleAtoms (57 ms) 48: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -118872,7 +119231,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 2: 'atom3' 48: Selected 3: 'atoms12' -48: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (0 ms) +48: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (12 ms) 48: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -118884,7 +119243,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistDoesNotPickUpContacts (0 ms) +48: [ OK ] MindistTest.mindistDoesNotPickUpContacts (11 ms) 48: [ RUN ] MindistTest.mindistPicksUpContacts 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -118896,7 +119255,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistPicksUpContacts (0 ms) +48: [ OK ] MindistTest.mindistPicksUpContacts (11 ms) 48: [ RUN ] MindistTest.ngWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -118909,7 +119268,7 @@ 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' 48: Selected 2: 'atom3' -48: [ OK ] MindistTest.ngWorks (0 ms) +48: [ OK ] MindistTest.ngWorks (14 ms) 48: [ RUN ] MindistTest.groupWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -118921,7 +119280,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 3: 'atoms12' 48: Selected 2: 'atom3' -48: [ OK ] MindistTest.groupWorks (1 ms) +48: [ OK ] MindistTest.groupWorks (11 ms) 48: [ RUN ] MindistTest.maxDistWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -118933,7 +119292,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 2: 'atom3' 48: Selected 3: 'atoms12' -48: [ OK ] MindistTest.maxDistWorks (0 ms) +48: [ OK ] MindistTest.maxDistWorks (11 ms) 48: [ RUN ] MindistTest.noPbcWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -118945,7 +119304,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.noPbcWorks (0 ms) +48: [ OK ] MindistTest.noPbcWorks (12 ms) 48: [ RUN ] MindistTest.resPerTimeWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -118957,7 +119316,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 3: 'atoms12' 48: Selected 2: 'atom3' -48: [ OK ] MindistTest.resPerTimeWorks (1 ms) +48: [ OK ] MindistTest.resPerTimeWorks (11 ms) 48: [ RUN ] MindistTest.matrixWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -118969,8 +119328,8 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 5: 'atoms123' 48: Special case: making distance matrix between all atoms in group atoms123 -48: [ OK ] MindistTest.matrixWorks (0 ms) -48: [----------] 10 tests from MindistTest (8 ms total) +48: [ OK ] MindistTest.matrixWorks (12 ms) +48: [----------] 10 tests from MindistTest (168 ms total) 48: 48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -118980,14 +119339,14 @@ 48: Select a group: trr version: GMX_trn_file (single precision) 48: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (35 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (24 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -118995,7 +119354,7 @@ 48: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 48: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (23 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119003,21 +119362,21 @@ 48: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 48: Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (25 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (23 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (72 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119040,7 +119399,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (12 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119063,7 +119422,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (11 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119087,7 +119446,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (12 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119111,7 +119470,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (11 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119134,7 +119493,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (0 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (12 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119157,13 +119516,13 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (0 ms) -48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (7 ms total) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (12 ms) +48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (276 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 31 tests from 4 test suites ran. (535 ms total) +48: [==========] 31 tests from 4 test suites ran. (1468 ms total) 48: [ PASSED ] 31 tests. -48/87 Test #48: GmxAnaTest ................................ Passed 0.55 sec +48/87 Test #48: GmxAnaTest ................................ Passed 1.55 sec test 49 Start 49: GmxPreprocessTests @@ -119174,11 +119533,11 @@ 49: [----------] Global test environment set-up. 49: [----------] 4 tests from GenconfTest 49: [ RUN ] GenconfTest.nbox_Works -49: [ OK ] GenconfTest.nbox_Works (0 ms) +49: [ OK ] GenconfTest.nbox_Works (58 ms) 49: [ RUN ] GenconfTest.nbox_norenumber_Works -49: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) +49: [ OK ] GenconfTest.nbox_norenumber_Works (12 ms) 49: [ RUN ] GenconfTest.nbox_dist_Works -49: [ OK ] GenconfTest.nbox_dist_Works (0 ms) +49: [ OK ] GenconfTest.nbox_dist_Works (9 ms) 49: [ RUN ] GenconfTest.nbox_rot_Works 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 @@ -119192,8 +119551,8 @@ 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 -49: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -49: [----------] 4 tests from GenconfTest (1 ms total) +49: [ OK ] GenconfTest.nbox_rot_Works (12 ms) +49: [----------] 4 tests from GenconfTest (93 ms total) 49: 49: [----------] 2 tests from GenionTest 49: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -119243,7 +119602,7 @@ 49: Replacing solvent molecule 155 (atom 465) with CL 49: Replacing solvent molecule 99 (atom 297) with CL 49: -49: Setting the LD random seed to -1107303941 +49: Setting the LD random seed to 2139700598 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -119261,7 +119620,7 @@ 49: Will try to add 4 NA ions and 4 CL ions. 49: Select a continuous group of solvent molecules 49: Selected 1: 'Water' -49: [ OK ] GenionTest.HighConcentrationIonPlacement (130 ms) +49: [ OK ] GenionTest.HighConcentrationIonPlacement (243 ms) 49: [ RUN ] GenionTest.NoIonPlacement 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -119293,7 +119652,7 @@ 49: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 49: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 49: No ions to add, will just copy input configuration. -49: Setting the LD random seed to -222823425 +49: Setting the LD random seed to -241328641 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -119308,8 +119667,8 @@ 49: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 49: 49: This run will generate roughly 0 Mb of data -49: [ OK ] GenionTest.NoIonPlacement (98 ms) -49: [----------] 2 tests from GenionTest (229 ms total) +49: [ OK ] GenionTest.NoIonPlacement (315 ms) +49: [----------] 2 tests from GenionTest (558 ms total) 49: 49: [----------] 1 test from GenRestrTest 49: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -119327,8 +119686,8 @@ 49: Group 9 ( SideChain-H) has 35 elements 49: Select a group: Select group to position restrain 49: Selected 3: 'C-alpha' -49: [ OK ] GenRestrTest.SimpleRestraintsGenerated (0 ms) -49: [----------] 1 test from GenRestrTest (0 ms total) +49: [ OK ] GenRestrTest.SimpleRestraintsGenerated (9 ms) +49: [----------] 1 test from GenRestrTest (9 ms total) 49: 49: [----------] 9 tests from PreprocessingAtomTypesTest 49: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -119397,7 +119756,7 @@ 49: 49: There were 2 NOTEs 49: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -49: Setting the LD random seed to -1381073507 +49: Setting the LD random seed to -472252825 49: 49: Generated 10 of the 10 non-bonded parameter combinations 49: @@ -119405,7 +119764,7 @@ 49: 49: Excluding 0 bonded neighbours molecule type 'A' 49: -49: Setting gen_seed to -1615208962 +49: Setting gen_seed to -602113 49: 49: Velocities were taken from a Maxwell distribution at 300 K 49: Analysing residue names: @@ -119421,8 +119780,8 @@ 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: 49: This run will generate roughly 0 Mb of data -49: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (2 ms) -49: [----------] 1 test from GromppDirectiveTest (2 ms total) +49: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (34 ms) +49: [----------] 1 test from GromppDirectiveTest (34 ms total) 49: 49: [----------] 5 tests from InsertMoleculesTest 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -119455,7 +119814,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 49: 49: Output configuration contains 8 atoms in 4 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (0 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (39 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 49: Initialising inter-atomic distances... 49: @@ -119489,7 +119848,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 49: 49: Output configuration contains 10 atoms in 10 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (0 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (8 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 49: Reading solute configuration 49: Initialising inter-atomic distances... @@ -119521,7 +119880,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 49: 49: Output configuration contains 10 atoms in 4 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (0 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (23 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 49: Reading solute configuration 49: Initialising inter-atomic distances... @@ -119556,7 +119915,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 49: 49: Output configuration contains 632 atoms in 212 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (1 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (85 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 49: Initialising inter-atomic distances... 49: @@ -119591,8 +119950,8 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 49: 49: Output configuration contains 6 atoms in 3 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms) -49: [----------] 5 tests from InsertMoleculesTest (3 ms total) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (22 ms) +49: [----------] 5 tests from InsertMoleculesTest (179 ms total) 49: 49: [----------] 3 tests from MassRepartitioning 49: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -119625,34 +119984,34 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms) +49: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (24 ms) 49: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (4 ms) +49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (26 ms) 49: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) +49: [ OK ] GetIrTest.AcceptsKeyWithoutValue (10 ms) 49: [ RUN ] GetIrTest.RejectsValueWithoutKey -49: [ OK ] GetIrTest.RejectsValueWithoutKey (3 ms) +49: [ OK ] GetIrTest.RejectsValueWithoutKey (5 ms) 49: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (3 ms) +49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (6 ms) 49: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) +49: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (11 ms) 49: [ RUN ] GetIrTest.AcceptsEmptyLines 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) +49: [ OK ] GetIrTest.AcceptsEmptyLines (12 ms) 49: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -119663,7 +120022,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckNstcalcenergy (0 ms) +49: [ OK ] GetIrTest.MtsCheckNstcalcenergy (1 ms) 49: [ RUN ] GetIrTest.MtsCheckNstenergy 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: @@ -119678,7 +120037,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckNstenergy (0 ms) +49: [ OK ] GetIrTest.MtsCheckNstenergy (1 ms) 49: [ RUN ] GetIrTest.MtsCheckNstpcouple 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: @@ -119709,7 +120068,7 @@ 49: compressibility must be > 0 when using pressure coupling Berendsen 49: 49: -49: [ OK ] GetIrTest.MtsCheckNstpcouple (0 ms) +49: [ OK ] GetIrTest.MtsCheckNstpcouple (1 ms) 49: [ RUN ] GetIrTest.MtsCheckNstdhdl 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -119729,7 +120088,7 @@ 49: Lambda state must be set, either with init-lambda-state or with 49: init-lambda 49: -49: [ OK ] GetIrTest.MtsCheckNstdhdl (0 ms) +49: [ OK ] GetIrTest.MtsCheckNstdhdl (1 ms) 49: [ RUN ] GetIrTest.MtsCheckSDNotSupported 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckSDNotSupported_input.mdp]: @@ -119740,46 +120099,46 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckSDNotSupported (0 ms) +49: [ OK ] GetIrTest.MtsCheckSDNotSupported (1 ms) 49: [ RUN ] GetIrTest.AcceptsElectricField 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricField (1 ms) +49: [ OK ] GetIrTest.AcceptsElectricField (11 ms) 49: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) +49: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (11 ms) 49: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) +49: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (12 ms) 49: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (2 ms) +49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (3 ms) 49: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) +49: [ OK ] GetIrTest.AcceptsImplicitSolventNo (11 ms) 49: [ RUN ] GetIrTest.RejectsImplicitSolventYes -49: [ OK ] GetIrTest.RejectsImplicitSolventYes (2 ms) +49: [ OK ] GetIrTest.RejectsImplicitSolventYes (4 ms) 49: [ RUN ] GetIrTest.AcceptsMimic 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsMimic (1 ms) +49: [ OK ] GetIrTest.AcceptsMimic (11 ms) 49: [ RUN ] GetIrTest.AcceptsTransformationCoord 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -119793,7 +120152,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) +49: [ OK ] GetIrTest.AcceptsTransformationCoord (14 ms) 49: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -119842,13 +120201,13 @@ 49: 49: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (0 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (0 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (0 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (0 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -119858,7 +120217,7 @@ 49: potentials. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (0 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -119867,7 +120226,7 @@ 49: after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (0 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -119876,7 +120235,7 @@ 49: after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (0 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: @@ -119885,7 +120244,7 @@ 49: simulation after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (0 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -119894,12 +120253,12 @@ 49: simulation after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (0 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (0 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (0 ms) -49: [----------] 35 tests from GetIrTest (48 ms total) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) +49: [----------] 35 tests from GetIrTest (206 ms total) 49: 49: [----------] 6 tests from SolvateTest 49: [ RUN ] SolvateTest.cs_box_Works @@ -119941,7 +120300,7 @@ 49: Density : 1056.36 (g/l) 49: Number of solvent molecules: 47 49: -49: [ OK ] SolvateTest.cs_box_Works (1 ms) +49: [ OK ] SolvateTest.cs_box_Works (34 ms) 49: [ RUN ] SolvateTest.cs_cp_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -119983,7 +120342,7 @@ 49: Density : 974.777 (g/l) 49: Number of solvent molecules: 886 49: -49: [ OK ] SolvateTest.cs_cp_Works (8 ms) +49: [ OK ] SolvateTest.cs_cp_Works (22 ms) 49: [ RUN ] SolvateTest.cs_cp_p_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -120027,7 +120386,7 @@ 49: 49: Processing topology 49: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -49: [ OK ] SolvateTest.cs_cp_p_Works (10 ms) +49: [ OK ] SolvateTest.cs_cp_p_Works (37 ms) 49: [ RUN ] SolvateTest.shell_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -120070,7 +120429,7 @@ 49: Density : 279.3 (g/l) 49: Number of solvent molecules: 252 49: -49: [ OK ] SolvateTest.shell_Works (5 ms) +49: [ OK ] SolvateTest.shell_Works (15 ms) 49: [ RUN ] SolvateTest.update_Topology_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -120116,7 +120475,7 @@ 49: Processing topology 49: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 49: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -49: [ OK ] SolvateTest.update_Topology_Works (35 ms) +49: [ OK ] SolvateTest.update_Topology_Works (109 ms) 49: [ RUN ] SolvateTest.cs_pdb_big_box_Works 49: Reading solvent configuration 49: @@ -120156,8 +120515,8 @@ 49: Density : 826.409 (g/l) 49: Number of solvent molecules: 221 49: -49: [ OK ] SolvateTest.cs_pdb_big_box_Works (3 ms) -49: [----------] 6 tests from SolvateTest (65 ms total) +49: [ OK ] SolvateTest.cs_pdb_big_box_Works (37 ms) +49: [----------] 6 tests from SolvateTest (256 ms total) 49: 49: [----------] 1 test from TopDirTests 49: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -120166,43 +120525,43 @@ 49: 49: [----------] 16 tests from CorrectVelocity/MaxwellTest 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (10 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (34 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (7 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (33 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (12 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (37 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (12 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (36 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (11 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/9 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (35 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/10 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (12 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/11 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (33 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/12 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (11 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (36 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (12 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -49: [----------] 16 tests from CorrectVelocity/MaxwellTest (5 ms total) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (35 ms) +49: [----------] 16 tests from CorrectVelocity/MaxwellTest (374 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 93 tests from 12 test suites ran. (358 ms total) +49: [==========] 93 tests from 12 test suites ran. (1712 ms total) 49: [ PASSED ] 93 tests. -49/87 Test #49: GmxPreprocessTests ........................ Passed 0.37 sec +49/87 Test #49: GmxPreprocessTests ........................ Passed 1.82 sec test 50 Start 50: Pdb2gmx1Test @@ -120291,7 +120650,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (12 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (268 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120374,7 +120733,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (80 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120453,7 +120812,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (75 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120534,7 +120893,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (72 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120617,7 +120976,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (129 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120700,7 +121059,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (14 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (68 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120786,7 +121145,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (16 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (59 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120868,7 +121227,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (54 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120952,7 +121311,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (51 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121038,7 +121397,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (95 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121118,7 +121477,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (51 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121201,7 +121560,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (53 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121280,7 +121639,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (52 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121361,7 +121720,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (12 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (46 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121444,7 +121803,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (97 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121527,7 +121886,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (43 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121613,7 +121972,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (37 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121695,7 +122054,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (36 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121779,7 +122138,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (34 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121865,7 +122224,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (75 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121945,7 +122304,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (13 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (32 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122028,7 +122387,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (43 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122107,7 +122466,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (12 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (34 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122188,7 +122547,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (11 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122271,7 +122630,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (34 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (80 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122354,7 +122713,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (40 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122440,7 +122799,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (40 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122522,7 +122881,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (40 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122606,7 +122965,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (40 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122692,13 +123051,13 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) -50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (625 ms total) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (85 ms) +50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (1964 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 30 tests from 1 test suite ran. (625 ms total) +50: [==========] 30 tests from 1 test suite ran. (1964 ms total) 50: [ PASSED ] 30 tests. -50/87 Test #50: Pdb2gmx1Test .............................. Passed 0.64 sec +50/87 Test #50: Pdb2gmx1Test .............................. Passed 2.04 sec test 51 Start 51: Pdb2gmx2Test @@ -122923,7 +123282,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (97 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123142,7 +123501,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (43 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123357,7 +123716,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (39 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123574,7 +123933,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (12 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (38 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123793,7 +124152,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (25 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (72 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124012,7 +124371,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (13 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (42 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124234,7 +124593,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (14 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (43 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124452,7 +124811,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (41 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124672,7 +125031,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (13 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (37 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124894,7 +125253,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (26 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (71 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -125110,7 +125469,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (13 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -125329,7 +125688,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (14 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (41 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -125544,7 +125903,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (41 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -125761,7 +126120,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (34 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -125980,7 +126339,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (29 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (69 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -126199,7 +126558,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (39 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -126421,7 +126780,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (39 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -126639,7 +126998,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (38 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -126859,7 +127218,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (37 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -127081,8 +127440,8 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) -51: [----------] 20 tests from G43a1/Pdb2gmxTest (368 ms total) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (57 ms) +51: [----------] 20 tests from G43a1/Pdb2gmxTest (966 ms total) 51: 51: [----------] 20 tests from G53a6/Pdb2gmxTest 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -127310,7 +127669,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (91 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -127539,7 +127898,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (40 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -127764,7 +128123,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (39 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -127991,7 +128350,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (38 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128220,7 +128579,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (34 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (62 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128449,7 +128808,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (43 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128681,7 +129040,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (39 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128909,7 +129268,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (37 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -129139,7 +129498,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (35 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -129371,7 +129730,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (62 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -129597,7 +129956,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -129826,7 +130185,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (43 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -130051,7 +130410,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (38 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -130278,7 +130637,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (37 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -130507,7 +130866,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (31 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (63 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -130736,7 +131095,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (41 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -130968,7 +131327,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (67 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (37 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -131196,7 +131555,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (64 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (39 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -131426,7 +131785,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (81 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (37 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -131658,13 +132017,13 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (172 ms) -51: [----------] 20 tests from G53a6/Pdb2gmxTest (723 ms total) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (64 ms) +51: [----------] 20 tests from G53a6/Pdb2gmxTest (933 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 40 tests from 2 test suites ran. (1091 ms total) +51: [==========] 40 tests from 2 test suites ran. (1899 ms total) 51: [ PASSED ] 40 tests. -51/87 Test #51: Pdb2gmx2Test .............................. Passed 1.10 sec +51/87 Test #51: Pdb2gmx2Test .............................. Passed 1.94 sec test 52 Start 52: Pdb2gmx3Test @@ -131764,7 +132123,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (138 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (157 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -131858,7 +132217,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (43 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -131948,7 +132307,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (114 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (42 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -132040,7 +132399,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -132134,7 +132493,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (86 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -132228,7 +132587,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (51 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -132325,7 +132684,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (47 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -132418,7 +132777,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (40 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -132513,7 +132872,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (42 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -132610,8 +132969,8 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) -52: [----------] 10 tests from Amber/Pdb2gmxTest (439 ms total) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (95 ms) +52: [----------] 10 tests from Amber/Pdb2gmxTest (651 ms total) 52: 52: [----------] 1 test from AmberTip4p/Pdb2gmxTest 52: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -132689,8 +133048,8 @@ 52: The Amber99sb-ildn force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (8 ms) -52: [----------] 1 test from AmberTip4p/Pdb2gmxTest (8 ms total) +52: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (21 ms) +52: [----------] 1 test from AmberTip4p/Pdb2gmxTest (21 ms total) 52: 52: [----------] 12 tests from Charmm/Pdb2gmxTest 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -132790,7 +133149,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (14 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (169 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -132891,7 +133250,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (38 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -132988,7 +133347,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (39 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -133087,7 +133446,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (43 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -133188,7 +133547,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (34 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (86 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -133275,7 +133634,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (7 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (22 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -133376,7 +133735,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (49 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -133480,7 +133839,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (16 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (45 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -133580,7 +133939,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (43 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -133682,7 +134041,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (41 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -133786,7 +134145,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (80 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -133876,8 +134235,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (8 ms) -52: [----------] 12 tests from Charmm/Pdb2gmxTest (210 ms total) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (19 ms) +52: [----------] 12 tests from Charmm/Pdb2gmxTest (677 ms total) 52: 52: [----------] 8 tests from ChainSep/Pdb2gmxTest 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -133991,7 +134350,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (14 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (50 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -134185,7 +134544,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (12 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (23 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -134297,7 +134656,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (14 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (41 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -134491,7 +134850,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (13 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (24 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -134609,7 +134968,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (15 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (42 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -134847,7 +135206,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (14 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (26 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -134953,7 +135312,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (15 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (36 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -135104,8 +135463,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (12 ms) -52: [----------] 8 tests from ChainSep/Pdb2gmxTest (114 ms total) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (24 ms) +52: [----------] 8 tests from ChainSep/Pdb2gmxTest (269 ms total) 52: 52: [----------] 4 tests from ChainChanges/Pdb2gmxTest 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -135249,7 +135608,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (9 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (27 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -135391,7 +135750,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (9 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (18 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -135533,7 +135892,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (9 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (20 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -135675,8 +136034,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (9 ms) -52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (39 ms total) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (21 ms) +52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (87 ms total) 52: 52: [----------] 4 tests from Cyclic/Pdb2gmxTest 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -135933,7 +136292,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (130 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (200 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -136020,7 +136379,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (32 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (87 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -136200,7 +136559,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (193 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (289 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -136287,13 +136646,13 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (32 ms) -52: [----------] 4 tests from Cyclic/Pdb2gmxTest (388 ms total) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (78 ms) +52: [----------] 4 tests from Cyclic/Pdb2gmxTest (655 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 39 tests from 6 test suites ran. (1201 ms total) +52: [==========] 39 tests from 6 test suites ran. (2362 ms total) 52: [ PASSED ] 39 tests. -52/87 Test #52: Pdb2gmx3Test .............................. Passed 1.21 sec +52/87 Test #52: Pdb2gmx3Test .............................. Passed 2.41 sec test 53 Start 53: CorrelationsTest @@ -136304,59 +136663,59 @@ 53: [----------] Global test environment set-up. 53: [----------] 10 tests from AutocorrTest 53: [ RUN ] AutocorrTest.EacNormal -53: [ OK ] AutocorrTest.EacNormal (27 ms) +53: [ OK ] AutocorrTest.EacNormal (17 ms) 53: [ RUN ] AutocorrTest.EacNoNormalize -53: [ OK ] AutocorrTest.EacNoNormalize (19 ms) +53: [ OK ] AutocorrTest.EacNoNormalize (10 ms) 53: [ RUN ] AutocorrTest.EacCos -53: [ OK ] AutocorrTest.EacCos (36 ms) +53: [ OK ] AutocorrTest.EacCos (15 ms) 53: [ RUN ] AutocorrTest.EacVector -53: [ OK ] AutocorrTest.EacVector (60 ms) +53: [ OK ] AutocorrTest.EacVector (18 ms) 53: [ RUN ] AutocorrTest.EacRcross -53: [ OK ] AutocorrTest.EacRcross (0 ms) +53: [ OK ] AutocorrTest.EacRcross (4 ms) 53: [ RUN ] AutocorrTest.EacP0 -53: [ OK ] AutocorrTest.EacP0 (54 ms) +53: [ OK ] AutocorrTest.EacP0 (24 ms) 53: [ RUN ] AutocorrTest.EacP1 -53: [ OK ] AutocorrTest.EacP1 (42 ms) +53: [ OK ] AutocorrTest.EacP1 (20 ms) 53: [ RUN ] AutocorrTest.EacP2 -53: [ OK ] AutocorrTest.EacP2 (93 ms) +53: [ OK ] AutocorrTest.EacP2 (33 ms) 53: [ RUN ] AutocorrTest.EacP3 -53: [ OK ] AutocorrTest.EacP3 (1 ms) +53: [ OK ] AutocorrTest.EacP3 (10 ms) 53: [ RUN ] AutocorrTest.EacP4 -53: [ OK ] AutocorrTest.EacP4 (44 ms) -53: [----------] 10 tests from AutocorrTest (382 ms total) +53: [ OK ] AutocorrTest.EacP4 (19 ms) +53: [----------] 10 tests from AutocorrTest (178 ms total) 53: 53: [----------] 10 tests from ExpfitTest 53: [ RUN ] ExpfitTest.EffnEXP1 -53: [ OK ] ExpfitTest.EffnEXP1 (0 ms) +53: [ OK ] ExpfitTest.EffnEXP1 (5 ms) 53: [ RUN ] ExpfitTest.EffnEXP2 -53: [ OK ] ExpfitTest.EffnEXP2 (0 ms) +53: [ OK ] ExpfitTest.EffnEXP2 (8 ms) 53: [ RUN ] ExpfitTest.EffnEXPEXP -53: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) +53: [ OK ] ExpfitTest.EffnEXPEXP (7 ms) 53: [ RUN ] ExpfitTest.EffnEXP5 -53: [ OK ] ExpfitTest.EffnEXP5 (2 ms) +53: [ OK ] ExpfitTest.EffnEXP5 (9 ms) 53: [ RUN ] ExpfitTest.EffnEXP7 -53: [ OK ] ExpfitTest.EffnEXP7 (1 ms) +53: [ OK ] ExpfitTest.EffnEXP7 (7 ms) 53: [ RUN ] ExpfitTest.EffnEXP9 -53: [ OK ] ExpfitTest.EffnEXP9 (8 ms) +53: [ OK ] ExpfitTest.EffnEXP9 (12 ms) 53: [ RUN ] ExpfitTest.EffnERF -53: [ OK ] ExpfitTest.EffnERF (1 ms) +53: [ OK ] ExpfitTest.EffnERF (6 ms) 53: [ RUN ] ExpfitTest.EffnERREST -53: [ OK ] ExpfitTest.EffnERREST (1 ms) +53: [ OK ] ExpfitTest.EffnERREST (8 ms) 53: [ RUN ] ExpfitTest.EffnVAC -53: [ OK ] ExpfitTest.EffnVAC (4 ms) +53: [ OK ] ExpfitTest.EffnVAC (11 ms) 53: [ RUN ] ExpfitTest.EffnPRES -53: [ OK ] ExpfitTest.EffnPRES (6 ms) -53: [----------] 10 tests from ExpfitTest (27 ms total) +53: [ OK ] ExpfitTest.EffnPRES (12 ms) +53: [----------] 10 tests from ExpfitTest (89 ms total) 53: 53: [----------] 1 test from ManyAutocorrelationTest 53: [ RUN ] ManyAutocorrelationTest.Empty -53: [ OK ] ManyAutocorrelationTest.Empty (0 ms) -53: [----------] 1 test from ManyAutocorrelationTest (0 ms total) +53: [ OK ] ManyAutocorrelationTest.Empty (6 ms) +53: [----------] 1 test from ManyAutocorrelationTest (6 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 21 tests from 3 test suites ran. (413 ms total) +53: [==========] 21 tests from 3 test suites ran. (312 ms total) 53: [ PASSED ] 21 tests. -53/87 Test #53: CorrelationsTest .......................... Passed 0.42 sec +53/87 Test #53: CorrelationsTest .......................... Passed 0.36 sec test 54 Start 54: AnalysisDataUnitTests @@ -136376,7 +136735,7 @@ 54: 54: [----------] 8 tests from AnalysisDataCommonTest/0, where TypeParam = (anonymous namespace)::SimpleInputData 54: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectly -54: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (0 ms) +54: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (7 ms) 54: [ RUN ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly 54: [ OK ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly @@ -136391,7 +136750,7 @@ 54: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/0 (9 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData 54: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -136463,25 +136822,25 @@ 54: 54: [----------] 6 tests from AverageModuleTest 54: [ RUN ] AverageModuleTest.BasicTest -54: [ OK ] AverageModuleTest.BasicTest (0 ms) +54: [ OK ] AverageModuleTest.BasicTest (5 ms) 54: [ RUN ] AverageModuleTest.HandlesMultipointData -54: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) +54: [ OK ] AverageModuleTest.HandlesMultipointData (7 ms) 54: [ RUN ] AverageModuleTest.HandlesMultipleDataSets -54: [ OK ] AverageModuleTest.HandlesMultipleDataSets (0 ms) +54: [ OK ] AverageModuleTest.HandlesMultipleDataSets (8 ms) 54: [ RUN ] AverageModuleTest.HandlesDataSetAveraging -54: [ OK ] AverageModuleTest.HandlesDataSetAveraging (0 ms) +54: [ OK ] AverageModuleTest.HandlesDataSetAveraging (2 ms) 54: [ RUN ] AverageModuleTest.CanCustomizeXAxis -54: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) +54: [ OK ] AverageModuleTest.CanCustomizeXAxis (8 ms) 54: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis -54: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -54: [----------] 6 tests from AverageModuleTest (1 ms total) +54: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (7 ms) +54: [----------] 6 tests from AverageModuleTest (41 ms total) 54: 54: [----------] 2 tests from FrameAverageModuleTest 54: [ RUN ] FrameAverageModuleTest.BasicTest -54: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) +54: [ OK ] FrameAverageModuleTest.BasicTest (7 ms) 54: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets -54: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 2 tests from FrameAverageModuleTest (0 ms total) +54: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (4 ms) +54: [----------] 2 tests from FrameAverageModuleTest (12 ms total) 54: 54: [----------] 7 tests from AnalysisHistogramSettingsTest 54: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -136502,53 +136861,53 @@ 54: 54: [----------] 2 tests from SimpleHistogramModuleTest 54: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly -54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) +54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (4 ms) 54: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll -54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) -54: [----------] 2 tests from SimpleHistogramModuleTest (0 ms total) +54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (3 ms) +54: [----------] 2 tests from SimpleHistogramModuleTest (8 ms total) 54: 54: [----------] 3 tests from WeightedHistogramModuleTest 54: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly -54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms) +54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (4 ms) 54: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll -54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) +54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (5 ms) 54: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets -54: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from WeightedHistogramModuleTest (0 ms total) +54: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (7 ms) +54: [----------] 3 tests from WeightedHistogramModuleTest (17 ms total) 54: 54: [----------] 3 tests from BinAverageModuleTest 54: [ RUN ] BinAverageModuleTest.ComputesCorrectly -54: [ OK ] BinAverageModuleTest.ComputesCorrectly (0 ms) +54: [ OK ] BinAverageModuleTest.ComputesCorrectly (8 ms) 54: [ RUN ] BinAverageModuleTest.ComputesCorrectlyWithAll -54: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) +54: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (7 ms) 54: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets -54: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from BinAverageModuleTest (0 ms total) +54: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (5 ms) +54: [----------] 3 tests from BinAverageModuleTest (21 ms total) 54: 54: [----------] 4 tests from AbstractAverageHistogramTest 54: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly 54: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (0 ms) 54: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram -54: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) +54: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (8 ms) 54: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth -54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) +54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (6 ms) 54: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins -54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -54: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) +54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (7 ms) +54: [----------] 4 tests from AbstractAverageHistogramTest (23 ms total) 54: 54: [----------] 3 tests from LifetimeModuleTest 54: [ RUN ] LifetimeModuleTest.BasicTest -54: [ OK ] LifetimeModuleTest.BasicTest (0 ms) +54: [ OK ] LifetimeModuleTest.BasicTest (15 ms) 54: [ RUN ] LifetimeModuleTest.CumulativeTest -54: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) +54: [ OK ] LifetimeModuleTest.CumulativeTest (7 ms) 54: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets -54: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from LifetimeModuleTest (0 ms total) +54: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (7 ms) +54: [----------] 3 tests from LifetimeModuleTest (30 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 69 tests from 14 test suites ran. (12 ms total) +54: [==========] 69 tests from 14 test suites ran. (170 ms total) 54: [ PASSED ] 69 tests. -54/87 Test #54: AnalysisDataUnitTests ..................... Passed 0.02 sec +54/87 Test #54: AnalysisDataUnitTests ..................... Passed 0.20 sec test 55 Start 55: CoordinateIOTests @@ -136569,8 +136928,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (1 ms) -55: [----------] 1 test from OutputSelectorDeathTest (1 ms total) +55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (7 ms) +55: [----------] 1 test from OutputSelectorDeathTest (7 ms total) 55: 55: [----------] 5 tests from TrajectoryFrameWriterTest 55: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -136584,7 +136943,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (0 ms) +55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136633,7 +136992,7 @@ 55: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (1 ms) 55: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 55: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -55: [----------] 5 tests from TrajectoryFrameWriterTest (3 ms total) +55: [----------] 5 tests from TrajectoryFrameWriterTest (5 ms total) 55: 55: [----------] 5 tests from OutputAdapterContainer 55: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -136731,7 +137090,7 @@ 55: using another file format for your input. 55: 55: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (0 ms) -55: [----------] 5 tests from SetAtomsTest (3 ms total) +55: [----------] 5 tests from SetAtomsTest (4 ms total) 55: 55: [----------] 2 tests from SetBothTimeTest 55: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -136825,7 +137184,7 @@ 55: using another file format for your input. 55: 55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (0 ms) -55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (3 ms total) +55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (5 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -136839,7 +137198,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (0 ms) +55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms) 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136897,7 +137256,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (1 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136941,7 +137300,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (1 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136964,7 +137323,7 @@ 55: using another file format for your input. 55: 55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (1 ms) -55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (5 ms total) +55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (8 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -136990,7 +137349,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (0 ms) +55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137003,7 +137362,7 @@ 55: using another file format for your input. 55: 55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (0 ms) -55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (2 ms total) +55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) 55: 55: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -137064,7 +137423,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (0 ms) +55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) 55: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137077,7 +137436,7 @@ 55: using another file format for your input. 55: 55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (0 ms) -55: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (1 ms total) +55: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) 55: 55: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -137139,12 +137498,12 @@ 55: using another file format for your input. 55: 55: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (0 ms) -55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (2 ms total) +55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (3 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 67 tests from 20 test suites ran. (28 ms total) +55: [==========] 67 tests from 20 test suites ran. (45 ms total) 55: [ PASSED ] 67 tests. -55/87 Test #55: CoordinateIOTests ......................... Passed 0.04 sec +55/87 Test #55: CoordinateIOTests ......................... Passed 0.11 sec test 56 Start 56: TrajectoryAnalysisUnitTests @@ -137166,7 +137525,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesSimpleAngles (1 ms) +56: [ OK ] AngleModuleTest.ComputesSimpleAngles (8 ms) 56: [ RUN ] AngleModuleTest.ComputesDihedrals 56: Analyzed topology coordinates 56: @@ -137179,7 +137538,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesDihedrals (0 ms) +56: [ OK ] AngleModuleTest.ComputesDihedrals (4 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 56: Analyzed topology coordinates 56: @@ -137192,7 +137551,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorPairAngles (0 ms) +56: [ OK ] AngleModuleTest.ComputesVectorPairAngles (3 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 56: Analyzed topology coordinates 56: @@ -137205,7 +137564,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (0 ms) +56: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (4 ms) 56: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 56: Analyzed topology coordinates 56: @@ -137218,7 +137577,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (0 ms) +56: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (4 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 56: Analyzed topology coordinates 56: @@ -137231,7 +137590,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (0 ms) +56: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (3 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 56: Reading frames from gro file 'Test system for different angles', 33 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -137246,7 +137605,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (0 ms) +56: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (5 ms) 56: [ RUN ] AngleModuleTest.ComputesMultipleAngles 56: Analyzed topology coordinates 56: @@ -137259,7 +137618,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesMultipleAngles (0 ms) +56: [ OK ] AngleModuleTest.ComputesMultipleAngles (4 ms) 56: [ RUN ] AngleModuleTest.HandlesDynamicSelections 56: Analyzed topology coordinates 56: @@ -137272,7 +137631,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesDynamicSelections (0 ms) +56: [ OK ] AngleModuleTest.HandlesDynamicSelections (5 ms) 56: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 56: Analyzed topology coordinates 56: @@ -137285,7 +137644,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (0 ms) +56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (6 ms) 56: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 56: Analyzed topology coordinates 56: @@ -137298,8 +137657,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (0 ms) -56: [----------] 11 tests from AngleModuleTest (9 ms total) +56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (3 ms) +56: [----------] 11 tests from AngleModuleTest (54 ms total) 56: 56: [----------] 5 tests from ClustsizeTest 56: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -137310,7 +137669,7 @@ 56: Total number of atoms in clusters = 24 56: cmid: 2, cmax: 4, max_size: 6 56: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (0 ms) +56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (27 ms) 56: [ RUN ] ClustsizeTest.NoMolShortCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 56: There is one group in the index @@ -137319,7 +137678,7 @@ 56: Total number of atoms in clusters = 24 56: cmid: 1, cmax: 6, max_size: 6 56: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (0 ms) +56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (3 ms) 56: [ RUN ] ClustsizeTest.MolDefaultCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -137328,7 +137687,7 @@ 56: Total number of atoms in clusters = 8 56: cmid: 2, cmax: 4, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (2 ms) +56: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (8 ms) 56: [ RUN ] ClustsizeTest.MolShortCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -137337,7 +137696,7 @@ 56: Total number of atoms in clusters = 8 56: cmid: 1, cmax: 6, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) +56: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (6 ms) 56: [ RUN ] ClustsizeTest.MolCSize 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -137346,12 +137705,12 @@ 56: Total number of atoms in clusters = 8 56: cmid: 2, cmax: 4, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) -56: [----------] 5 tests from ClustsizeTest (6 ms total) +56: 50%100%[ OK ] ClustsizeTest.MolCSize (3 ms) +56: [----------] 5 tests from ClustsizeTest (50 ms total) 56: 56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (2 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 56: Reading frames from gro file 'Test system', 8 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -137366,7 +137725,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (0 ms) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (19 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 56: Reading frames from gro file 'Test system', 8 atoms. 56: Reading frame 0 time 0.000 @@ -137379,10 +137738,10 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (0 ms) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (8 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (2 ms total) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (3 ms) +56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (34 ms total) 56: 56: [----------] 4 tests from ConvertTrjModuleTest 56: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -137390,28 +137749,28 @@ 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (3 ms) +56: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (29 ms) 56: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (3 ms) +56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (7 ms) 56: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 56: Reading frame 1 time 0.000 Last frame 1 time 0.000 56: Analyzed 2 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (0 ms) +56: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (4 ms) 56: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 56: Reading frame 1 time 0.000 Last frame 1 time 0.000 56: Analyzed 2 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (0 ms) -56: [----------] 4 tests from ConvertTrjModuleTest (8 ms total) +56: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (4 ms) +56: [----------] 4 tests from ConvertTrjModuleTest (45 ms total) 56: 56: [----------] 6 tests from DistanceModuleTest 56: [ RUN ] DistanceModuleTest.ComputesDistances @@ -137430,7 +137789,7 @@ 56: Number of samples: 5 56: Average distance: 1.43246 nm 56: Standard deviation: 0.96700 nm -56: [ OK ] DistanceModuleTest.ComputesDistances (0 ms) +56: [ OK ] DistanceModuleTest.ComputesDistances (4 ms) 56: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 56: Analyzed topology coordinates 56: @@ -137451,7 +137810,7 @@ 56: Number of samples: 4 56: Average distance: 1.81066 nm 56: Standard deviation: 0.79289 nm -56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) +56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (5 ms) 56: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 56: Analyzed topology coordinates 56: @@ -137468,7 +137827,7 @@ 56: Number of samples: 3 56: Average distance: 1.72076 nm 56: Standard deviation: 1.24839 nm -56: [ OK ] DistanceModuleTest.HandlesDynamicSelections (0 ms) +56: [ OK ] DistanceModuleTest.HandlesDynamicSelections (4 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 56: Analyzed topology coordinates 56: @@ -137485,7 +137844,7 @@ 56: Number of samples: 2 56: Average distance: 1.00000 nm 56: Standard deviation: 0.00000 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (2 ms) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (20 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 56: Analyzed topology coordinates 56: @@ -137502,7 +137861,7 @@ 56: Number of samples: 2 56: Average distance: 1.00000 nm 56: Standard deviation: 0.00000 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (2 ms) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (17 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 56: Analyzed topology coordinates 56: @@ -137519,8 +137878,8 @@ 56: Number of samples: 10 56: Average distance: 1.82913 nm 56: Standard deviation: 0.78478 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (2 ms) -56: [----------] 6 tests from DistanceModuleTest (10 ms total) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (15 ms) +56: [----------] 6 tests from DistanceModuleTest (68 ms total) 56: 56: [----------] 2 tests from ExtractClusterModuleTest 56: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -137528,13 +137887,13 @@ 56: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 56: Analyzed 26 frames, last time 0.050 56: There are 8 clusters containing 26 structures, highest framenr is 25 -56: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (1 ms) +56: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (15 ms) 56: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 56: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 56: Analyzed 26 frames, last time 0.050 56: There are 8 clusters containing 26 structures, highest framenr is 25 -56: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (0 ms) -56: [----------] 2 tests from ExtractClusterModuleTest (2 ms total) +56: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (4 ms) +56: [----------] 2 tests from ExtractClusterModuleTest (20 ms total) 56: 56: [----------] 2 tests from FreeVolumeModuleTest 56: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -137600,7 +137959,7 @@ 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 56: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 56: Fractional free volume 0.194 +/- 0.000 -56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (35 ms) +56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (50 ms) 56: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -137654,8 +138013,8 @@ 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 56: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 56: Fractional free volume 0.200 +/- 0.000 -56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (36 ms) -56: [----------] 2 tests from FreeVolumeModuleTest (72 ms total) +56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (50 ms) +56: [----------] 2 tests from FreeVolumeModuleTest (101 ms total) 56: 56: [----------] 11 tests from MsdModuleTest 56: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -137671,7 +138030,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) +56: [ OK ] MsdModuleTest.threeDimensionalDiffusion (15 ms) 56: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 56: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 56: Analyzed 10 frames, last time 9.000 @@ -137685,7 +138044,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.twoDimensionalDiffusion (0 ms) +56: [ OK ] MsdModuleTest.twoDimensionalDiffusion (5 ms) 56: [ RUN ] MsdModuleTest.oneDimensionalDiffusion 56: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 56: Analyzed 10 frames, last time 9.000 @@ -137699,7 +138058,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.oneDimensionalDiffusion (0 ms) +56: [ OK ] MsdModuleTest.oneDimensionalDiffusion (2 ms) 56: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 56: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 56: Analyzed 10 frames, last time 9.000 @@ -137713,7 +138072,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (0 ms) +56: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (4 ms) 56: [ RUN ] MsdModuleTest.roundingFail 56: Reading frame 0 time 0.000 Reading frame 1 time 0.001 56: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137725,7 +138084,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.roundingFail (0 ms) +56: [ OK ] MsdModuleTest.roundingFail (6 ms) 56: [ RUN ] MsdModuleTest.multipleGroupsWork 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -137765,7 +138124,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -1362888271 +56: Setting the LD random seed to 601800599 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -137792,7 +138151,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.multipleGroupsWork (10 ms) +56: [ OK ] MsdModuleTest.multipleGroupsWork (63 ms) 56: [ DISABLED ] MsdModuleTest.DISABLED_trestartLessThanDt 56: [ RUN ] MsdModuleTest.trestartGreaterThanDt 56: @@ -137831,7 +138190,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -1141920908 +56: Setting the LD random seed to -1084228707 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -137858,7 +138217,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.trestartGreaterThanDt (10 ms) +56: [ OK ] MsdModuleTest.trestartGreaterThanDt (17 ms) 56: [ RUN ] MsdModuleTest.molTest 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -137896,7 +138255,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -134253217 +56: Setting the LD random seed to -1108362022 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -137923,7 +138282,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.molTest (9 ms) +56: [ OK ] MsdModuleTest.molTest (14 ms) 56: [ RUN ] MsdModuleTest.beginFit 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -137963,7 +138322,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -558367250 +56: Setting the LD random seed to -1080098849 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -137990,7 +138349,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.beginFit (9 ms) +56: [ OK ] MsdModuleTest.beginFit (16 ms) 56: [ RUN ] MsdModuleTest.endFit 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -138030,7 +138389,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -436240390 +56: Setting the LD random seed to 2127233003 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -138057,7 +138416,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.endFit (9 ms) +56: [ OK ] MsdModuleTest.endFit (16 ms) 56: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -138100,7 +138459,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to 2141125610 +56: Setting the LD random seed to -272775449 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -138127,8 +138486,8 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (10 ms) -56: [----------] 11 tests from MsdModuleTest (65 ms total) +56: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (15 ms) +56: [----------] 11 tests from MsdModuleTest (179 ms total) 56: 56: [----------] 9 tests from PairDistanceModuleTest 56: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -138143,7 +138502,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesAllDistances (0 ms) +56: [ OK ] PairDistanceModuleTest.ComputesAllDistances (3 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 56: Analyzed topology coordinates 56: @@ -138156,7 +138515,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (0 ms) +56: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (3 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -138169,7 +138528,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (0 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (4 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 56: Analyzed topology coordinates 56: @@ -138182,7 +138541,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (0 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (4 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -138195,7 +138554,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (0 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (4 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -138208,7 +138567,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (0 ms) +56: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (3 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -138221,7 +138580,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (0 ms) +56: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (4 ms) 56: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 56: Analyzed topology coordinates 56: @@ -138234,7 +138593,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (0 ms) +56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (3 ms) 56: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 56: Analyzed topology coordinates 56: @@ -138247,8 +138606,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (0 ms) -56: [----------] 9 tests from PairDistanceModuleTest (6 ms total) +56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (4 ms) +56: [----------] 9 tests from PairDistanceModuleTest (35 ms total) 56: 56: [----------] 5 tests from RdfModuleTest 56: [ RUN ] RdfModuleTest.BasicTest @@ -138263,12 +138622,12 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.BasicTest (9 ms) +56: [ OK ] RdfModuleTest.BasicTest (24 ms) 56: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 56: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (8 ms) +56: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (20 ms) 56: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 56: Analyzed topology coordinates 56: @@ -138281,7 +138640,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (9 ms) +56: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (16 ms) 56: [ RUN ] RdfModuleTest.CalculatesSurf 56: Analyzed topology coordinates 56: @@ -138294,7 +138653,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.CalculatesSurf (3 ms) +56: [ OK ] RdfModuleTest.CalculatesSurf (10 ms) 56: [ RUN ] RdfModuleTest.CalculatesXY 56: Analyzed topology coordinates 56: @@ -138307,8 +138666,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.CalculatesXY (9 ms) -56: [----------] 5 tests from RdfModuleTest (40 ms total) +56: [ OK ] RdfModuleTest.CalculatesXY (16 ms) +56: [----------] 5 tests from RdfModuleTest (88 ms total) 56: 56: [----------] 5 tests from SasaModuleTest 56: [ RUN ] SasaModuleTest.BasicTest @@ -138353,7 +138712,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.BasicTest (3 ms) +56: [ OK ] SasaModuleTest.BasicTest (22 ms) 56: [ RUN ] SasaModuleTest.HandlesSelectedResidues 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -138396,7 +138755,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesSelectedResidues (2 ms) +56: [ OK ] SasaModuleTest.HandlesSelectedResidues (13 ms) 56: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -138439,7 +138798,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (1 ms) +56: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (5 ms) 56: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -138482,7 +138841,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (2 ms) +56: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (15 ms) 56: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -138525,8 +138884,8 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (2 ms) -56: [----------] 5 tests from SasaModuleTest (13 ms total) +56: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (15 ms) +56: [----------] 5 tests from SasaModuleTest (74 ms total) 56: 56: [----------] 8 tests from SelectModuleTest 56: [ RUN ] SelectModuleTest.BasicTest @@ -138543,7 +138902,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.BasicTest (1 ms) +56: [ OK ] SelectModuleTest.BasicTest (13 ms) 56: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -138558,7 +138917,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (0 ms) +56: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (2 ms) 56: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -138573,7 +138932,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (0 ms) +56: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (7 ms) 56: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -138588,7 +138947,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) +56: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (4 ms) 56: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -138603,7 +138962,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms) +56: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (3 ms) 56: [ RUN ] SelectModuleTest.NormalizesSizes 56: Analyzed topology coordinates 56: @@ -138616,7 +138975,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.NormalizesSizes (0 ms) +56: [ OK ] SelectModuleTest.NormalizesSizes (4 ms) 56: [ RUN ] SelectModuleTest.WritesResidueNumbers 56: Analyzed topology coordinates 56: @@ -138629,7 +138988,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.WritesResidueNumbers (0 ms) +56: [ OK ] SelectModuleTest.WritesResidueNumbers (4 ms) 56: [ RUN ] SelectModuleTest.WritesResidueIndices 56: Analyzed topology coordinates 56: @@ -138642,8 +139001,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.WritesResidueIndices (0 ms) -56: [----------] 8 tests from SelectModuleTest (7 ms total) +56: [ OK ] SelectModuleTest.WritesResidueIndices (3 ms) +56: [----------] 8 tests from SelectModuleTest (44 ms total) 56: 56: [----------] 10 tests from SurfaceAreaTest 56: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -138653,20 +139012,20 @@ 56: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius 56: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints12 -56: [ OK ] SurfaceAreaTest.SurfacePoints12 (0 ms) +56: [ OK ] SurfaceAreaTest.SurfacePoints12 (3 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints32 -56: [ OK ] SurfaceAreaTest.SurfacePoints32 (0 ms) +56: [ OK ] SurfaceAreaTest.SurfacePoints32 (4 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints42 -56: [ OK ] SurfaceAreaTest.SurfacePoints42 (0 ms) +56: [ OK ] SurfaceAreaTest.SurfacePoints42 (3 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints122 -56: [ OK ] SurfaceAreaTest.SurfacePoints122 (0 ms) +56: [ OK ] SurfaceAreaTest.SurfacePoints122 (4 ms) 56: [ RUN ] SurfaceAreaTest.Computes100Points -56: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) +56: [ OK ] SurfaceAreaTest.Computes100Points (4 ms) 56: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC -56: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) +56: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (5 ms) 56: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -56: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -56: [----------] 10 tests from SurfaceAreaTest (4 ms total) +56: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (4 ms) +56: [----------] 10 tests from SurfaceAreaTest (30 ms total) 56: 56: [----------] 4 tests from TopologyInformation 56: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -138682,7 +139041,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TopologyInformation.WorksWithGroFile (0 ms) +56: [ OK ] TopologyInformation.WorksWithGroFile (1 ms) 56: [ RUN ] TopologyInformation.WorksWithPdbFile 56: 56: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -138694,7 +139053,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TopologyInformation.WorksWithPdbFile (1 ms) +56: [ OK ] TopologyInformation.WorksWithPdbFile (0 ms) 56: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: @@ -138728,7 +139087,7 @@ 56: There were 4 NOTEs 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -56: Setting the LD random seed to -193593393 +56: Setting the LD random seed to -11027460 56: 56: Generated 330891 of the 330891 non-bonded parameter combinations 56: @@ -138740,8 +139099,8 @@ 56: Analysing Protein... 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (125 ms) -56: [----------] 4 tests from TopologyInformation (127 ms total) +56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (213 ms) +56: [----------] 4 tests from TopologyInformation (215 ms total) 56: 56: [----------] 4 tests from TrajectoryModuleTest 56: [ RUN ] TrajectoryModuleTest.BasicTest @@ -138758,7 +139117,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.BasicTest (1 ms) +56: [ OK ] TrajectoryModuleTest.BasicTest (5 ms) 56: [ RUN ] TrajectoryModuleTest.PlotsXOnly 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -138773,7 +139132,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.PlotsXOnly (0 ms) +56: [ OK ] TrajectoryModuleTest.PlotsXOnly (4 ms) 56: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -138788,7 +139147,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (0 ms) +56: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (3 ms) 56: [ RUN ] TrajectoryModuleTest.HandlesNoForces 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -138803,8 +139162,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.HandlesNoForces (0 ms) -56: [----------] 4 tests from TrajectoryModuleTest (3 ms total) +56: [ OK ] TrajectoryModuleTest.HandlesNoForces (4 ms) +56: [----------] 4 tests from TrajectoryModuleTest (18 ms total) 56: 56: [----------] 5 tests from UnionFinderTest 56: [ RUN ] UnionFinderTest.WorksEmpty @@ -138857,7 +139216,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/1 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138890,7 +139249,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/2 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138923,7 +139282,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/3 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138956,7 +139315,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/4 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -138989,7 +139348,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/5 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139022,7 +139381,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (4 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/6 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139055,7 +139414,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/7 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139088,7 +139447,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/8 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139121,7 +139480,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139154,7 +139513,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139187,7 +139546,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/11 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139220,7 +139579,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/12 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139253,7 +139612,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/13 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139286,7 +139645,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/14 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139319,7 +139678,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/15 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139352,7 +139711,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/16 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139385,7 +139744,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/17 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139418,7 +139777,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139451,7 +139810,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/19 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139484,7 +139843,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/20 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139517,7 +139876,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/21 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139550,7 +139909,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/22 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139583,7 +139942,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/23 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139616,7 +139975,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/24 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139647,7 +140006,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (42 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/25 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139678,7 +140037,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139709,7 +140068,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/27 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139740,7 +140099,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/28 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139771,7 +140130,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/29 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139802,7 +140161,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/30 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139833,7 +140192,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/31 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139864,7 +140223,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/32 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139897,7 +140256,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/33 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139930,7 +140289,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/34 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139963,7 +140322,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/35 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139996,7 +140355,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/36 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140029,7 +140388,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/37 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140062,7 +140421,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/38 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140095,7 +140454,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/39 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140128,7 +140487,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/40 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140159,7 +140518,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/41 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140190,7 +140549,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/42 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140221,7 +140580,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/43 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140252,7 +140611,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/44 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140283,7 +140642,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/45 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140314,7 +140673,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/46 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140345,7 +140704,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/47 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140376,7 +140735,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/48 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140407,7 +140766,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/49 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140438,7 +140797,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/50 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140469,7 +140828,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/51 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140500,7 +140859,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/52 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140531,7 +140890,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/53 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140562,7 +140921,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/54 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140593,7 +140952,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/55 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140624,7 +140983,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/56 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140657,7 +141016,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/57 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140690,7 +141049,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/58 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140723,7 +141082,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/59 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140756,7 +141115,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/60 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140789,7 +141148,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/61 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140822,7 +141181,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/62 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140855,7 +141214,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/63 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140888,7 +141247,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/64 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140921,7 +141280,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/65 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140954,7 +141313,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/66 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140987,7 +141346,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/67 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141020,7 +141379,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/68 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141053,7 +141412,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/69 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141086,7 +141445,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/70 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141119,7 +141478,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/71 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141152,7 +141511,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/72 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141183,7 +141542,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/73 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141214,7 +141573,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/74 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141245,7 +141604,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/75 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141276,7 +141635,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/76 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141307,7 +141666,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/77 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141338,7 +141697,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/78 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141369,7 +141728,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/79 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141400,7 +141759,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/80 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141433,7 +141792,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (30 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/81 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141466,7 +141825,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/82 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141499,7 +141858,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/83 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141532,7 +141891,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/84 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141565,7 +141924,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/85 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141631,7 +141990,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/87 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141664,7 +142023,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/88 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141697,7 +142056,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/89 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141730,7 +142089,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/90 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141763,7 +142122,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/91 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141796,7 +142155,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/92 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141829,7 +142188,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/93 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141862,7 +142221,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/94 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141895,7 +142254,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/95 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141928,7 +142287,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/96 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141961,7 +142320,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/97 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141994,7 +142353,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (11 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/98 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142027,7 +142386,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/99 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142060,7 +142419,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/100 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142093,7 +142452,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/101 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142126,7 +142485,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/102 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142159,7 +142518,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/103 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142192,7 +142551,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/104 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142225,7 +142584,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (34 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/105 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142258,7 +142617,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/106 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142291,7 +142650,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/107 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142324,7 +142683,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/108 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142357,7 +142716,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/109 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142390,7 +142749,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/110 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142423,7 +142782,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/111 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142456,7 +142815,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/112 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142489,7 +142848,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/113 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142522,7 +142881,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/114 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142555,7 +142914,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/115 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142588,7 +142947,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/116 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142621,7 +142980,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/117 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142654,7 +143013,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/118 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142687,7 +143046,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/119 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142720,7 +143079,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/120 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142753,7 +143112,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (75 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/121 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142786,7 +143145,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (34 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (46 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/122 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142819,7 +143178,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (48 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/123 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142852,7 +143211,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (34 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (43 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/124 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142885,7 +143244,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (38 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (46 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/125 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142918,7 +143277,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (36 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (49 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/126 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142951,7 +143310,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (48 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/127 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142984,7 +143343,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (47 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/128 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143017,7 +143376,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/129 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143050,7 +143409,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/130 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143083,7 +143442,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/131 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143116,7 +143475,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/132 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143149,7 +143508,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/133 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143182,7 +143541,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/134 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143215,7 +143574,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/135 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143248,7 +143607,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/136 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143281,7 +143640,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/137 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143314,7 +143673,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/138 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143347,7 +143706,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/139 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143380,7 +143739,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/140 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143413,7 +143772,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/141 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143446,7 +143805,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/142 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143479,7 +143838,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/143 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143512,7 +143871,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/144 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143545,7 +143904,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (29 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/145 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143578,7 +143937,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/146 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143611,7 +143970,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/147 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143644,7 +144003,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/148 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143677,7 +144036,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/149 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143710,7 +144069,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/150 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143743,7 +144102,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/151 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143776,7 +144135,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/152 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143809,7 +144168,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (34 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/153 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143842,7 +144201,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/154 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143875,7 +144234,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/155 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143908,7 +144267,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/156 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143941,7 +144300,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/157 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143974,7 +144333,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/158 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144007,7 +144366,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/159 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144040,8 +144399,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (13 ms) -56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (1846 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (22 ms) +56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2930 ms total) 56: 56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 @@ -144074,7 +144433,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (51 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144105,7 +144464,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144136,7 +144495,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144167,7 +144526,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (33 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144198,7 +144557,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144229,7 +144588,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144260,7 +144619,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144291,7 +144650,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144322,7 +144681,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144353,7 +144712,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144384,7 +144743,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144415,7 +144774,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144446,7 +144805,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144477,7 +144836,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144508,7 +144867,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144539,7 +144898,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144570,7 +144929,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144601,7 +144960,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144632,7 +144991,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144663,7 +145022,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144694,7 +145053,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144725,7 +145084,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144756,7 +145115,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144787,8 +145146,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (6 ms) -56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (341 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (12 ms) +56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (539 ms total) 56: 56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 @@ -144823,7 +145182,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144856,7 +145215,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144889,7 +145248,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144922,7 +145281,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144955,7 +145314,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144988,7 +145347,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145021,7 +145380,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145054,7 +145413,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145087,7 +145446,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145120,7 +145479,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145153,7 +145512,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145186,7 +145545,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -145217,7 +145576,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -145248,7 +145607,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -145279,7 +145638,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -145310,7 +145669,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145343,7 +145702,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145376,7 +145735,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145409,7 +145768,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145442,7 +145801,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (3 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -145473,7 +145832,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -145504,7 +145863,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -145535,7 +145894,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -145566,7 +145925,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -145597,7 +145956,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -145628,7 +145987,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -145659,7 +146018,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -145690,7 +146049,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145723,7 +146082,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145756,7 +146115,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145789,7 +146148,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145822,7 +146181,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145855,7 +146214,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145888,7 +146247,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145921,7 +146280,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145954,7 +146313,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -145985,7 +146344,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -146016,7 +146375,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -146047,7 +146406,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -146078,7 +146437,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146111,7 +146470,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146144,7 +146503,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146177,7 +146536,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146210,7 +146569,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146243,7 +146602,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146276,7 +146635,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (12 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146309,7 +146668,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146342,7 +146701,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146375,7 +146734,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146408,7 +146767,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146441,7 +146800,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146474,7 +146833,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146507,7 +146866,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146540,7 +146899,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146573,7 +146932,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146606,7 +146965,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146639,7 +146998,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146672,7 +147031,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146705,7 +147064,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146738,7 +147097,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (5 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146771,7 +147130,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (47 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146804,7 +147163,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (63 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146837,7 +147196,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (51 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146870,7 +147229,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (49 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146903,7 +147262,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146936,7 +147295,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146969,7 +147328,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (10 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147002,7 +147361,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147035,7 +147394,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147068,7 +147427,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147101,7 +147460,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147134,7 +147493,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147167,7 +147526,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147200,7 +147559,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147233,7 +147592,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147266,7 +147625,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (7 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147299,7 +147658,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147332,7 +147691,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147365,7 +147724,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147398,8 +147757,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (13 ms) -56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (889 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (19 ms) +56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1445 ms total) 56: 56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 @@ -147432,7 +147791,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -147463,7 +147822,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -147494,7 +147853,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -147525,7 +147884,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -147556,7 +147915,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (9 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -147587,7 +147946,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -147618,7 +147977,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -147649,7 +148008,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (8 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -147680,7 +148039,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -147711,7 +148070,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -147742,7 +148101,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (6 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -147773,8 +148132,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (6 ms) -56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (170 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (10 ms) +56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (238 ms total) 56: 56: [----------] 3 tests from GyrateTests/GyrateModuleTest 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -147782,20 +148141,20 @@ 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (2 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (10 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (2 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (4 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (2 ms) -56: [----------] 3 tests from GyrateTests/GyrateModuleTest (8 ms total) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (6 ms) +56: [----------] 3 tests from GyrateTests/GyrateModuleTest (21 ms total) 56: 56: [----------] 6 tests from HBondTests/HbondModuleTest 56: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -147804,21 +148163,21 @@ 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/0 (4 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/0 (10 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/1 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/1 (4 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/1 (12 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/2 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/2 (25 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/2 (42 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/3 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -147826,22 +148185,22 @@ 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 56: Merging hbonds with Acceptor and Donor swapped -56: [ OK ] HBondTests/HbondModuleTest.Works/3 (26 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/3 (76 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/4 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/4 (26 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/4 (77 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/5 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/5 (28 ms) -56: [----------] 6 tests from HBondTests/HbondModuleTest (129 ms total) +56: [ OK ] HBondTests/HbondModuleTest.Works/5 (49 ms) +56: [----------] 6 tests from HBondTests/HbondModuleTest (295 ms total) 56: 56: [----------] 4 tests from MoleculeTests/ScatteringModule 56: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -147866,7 +148225,7 @@ 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (4 ms) +56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (36 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -147896,7 +148255,7 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (81 ms) +56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (176 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -147919,7 +148278,7 @@ 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (3 ms) +56: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (26 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -147949,16 +148308,16 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (19 ms) -56: [----------] 4 tests from MoleculeTests/ScatteringModule (110 ms total) +56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (57 ms) +56: [----------] 4 tests from MoleculeTests/ScatteringModule (299 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 385 tests from 24 test suites ran. (3877 ms total) +56: [==========] 385 tests from 24 test suites ran. (6830 ms total) 56: [ PASSED ] 385 tests. 56: 56: YOU HAVE 1 DISABLED TEST 56: -56/87 Test #56: TrajectoryAnalysisUnitTests ............... Passed 3.89 sec +56/87 Test #56: TrajectoryAnalysisUnitTests ............... Passed 6.86 sec test 57 Start 57: EnergyAnalysisUnitTests @@ -147983,8 +148342,8 @@ 57: 57: 57: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -57: [ OK ] DhdlTest.ExtractDhdl (2 ms) -57: [----------] 1 test from DhdlTest (2 ms total) +57: [ OK ] DhdlTest.ExtractDhdl (29 ms) +57: [----------] 1 test from DhdlTest (30 ms total) 57: 57: [----------] 1 test from OriresTest 57: [ RUN ] OriresTest.ExtractOrires @@ -147995,8 +148354,8 @@ 57: End your selection with 0 57: Selecting all 7 orientation restraints 57: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -57: [ OK ] OriresTest.ExtractOrires (3 ms) -57: [----------] 1 test from OriresTest (3 ms total) +57: [ OK ] OriresTest.ExtractOrires (30 ms) +57: [----------] 1 test from OriresTest (30 ms total) 57: 57: [----------] 5 tests from EnergyTest 57: [ RUN ] EnergyTest.ExtractEnergy @@ -148027,7 +148386,7 @@ 57: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 57: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 57: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -57: [ OK ] EnergyTest.ExtractEnergy (0 ms) +57: [ OK ] EnergyTest.ExtractEnergy (19 ms) 57: [ RUN ] EnergyTest.ExtractEnergyByNumber 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: @@ -148056,7 +148415,7 @@ 57: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 57: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 57: Pres. DC -268.49 3 8.52175 13.2804 (bar) -57: [ OK ] EnergyTest.ExtractEnergyByNumber (0 ms) +57: [ OK ] EnergyTest.ExtractEnergyByNumber (4 ms) 57: [ RUN ] EnergyTest.ExtractEnergyMixed 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: @@ -148086,7 +148445,7 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 57: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -57: [ OK ] EnergyTest.ExtractEnergyMixed (0 ms) +57: [ OK ] EnergyTest.ExtractEnergyMixed (6 ms) 57: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 57: @@ -148113,7 +148472,7 @@ 57: Energy Average Err.Est. RMSD Tot-Drift 57: ------------------------------------------------------------------------------- 57: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -57: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (0 ms) +57: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (10 ms) 57: [ RUN ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 57: @@ -148141,8 +148500,8 @@ 57: ------------------------------------------------------------------------------- 57: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 57: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -57: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -57: [----------] 5 tests from EnergyTest (3 ms total) +57: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (6 ms) +57: [----------] 5 tests from EnergyTest (47 ms total) 57: 57: [----------] 2 tests from ViscosityTest 57: [ RUN ] ViscosityTest.EinsteinViscosity @@ -148168,7 +148527,7 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosity (60 ms) +57: [ OK ] ViscosityTest.EinsteinViscosity (20 ms) 57: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -148192,13 +148551,13 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (59 ms) -57: [----------] 2 tests from ViscosityTest (120 ms total) +57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (16 ms) +57: [----------] 2 tests from ViscosityTest (36 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 11 tests from 5 test suites ran. (130 ms total) +57: [==========] 11 tests from 5 test suites ran. (145 ms total) 57: [ PASSED ] 11 tests. -57/87 Test #57: EnergyAnalysisUnitTests ................... Passed 0.14 sec +57/87 Test #57: EnergyAnalysisUnitTests ................... Passed 0.20 sec test 58 Start 58: ToolUnitTests @@ -148238,7 +148597,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to -271058189 +58: Setting the LD random seed to 2145344343 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -148266,7 +148625,7 @@ 58: comm-mode = Linear 58: nstcomm = 100 58: bd-fric = 0 -58: ld-seed = -271058189 +58: ld-seed = 2145344343 58: emtol = 10 58: emstep = 0.01 58: niter = 20 @@ -151167,21 +151526,21 @@ 58: Compressed X: 156 (total 156 atoms) 58: Or. Res. Fit: 156 (total 156 atoms) 58: QMMM : 156 (total 156 atoms) -58: [ OK ] DumpTest.WorksWithTpr (2 ms) +58: [ OK ] DumpTest.WorksWithTpr (3 ms) 58: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 58: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -58: [----------] 2 tests from DumpTest (3 ms total) +58: [----------] 2 tests from DumpTest (4 ms total) 58: 58: [----------] 3 tests from HelpwritingTest 58: [ RUN ] HelpwritingTest.ConvertTprWritesHelp -58: [ OK ] HelpwritingTest.ConvertTprWritesHelp (0 ms) +58: [ OK ] HelpwritingTest.ConvertTprWritesHelp (6 ms) 58: [ RUN ] HelpwritingTest.DumpWritesHelp -58: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) +58: [ OK ] HelpwritingTest.DumpWritesHelp (3 ms) 58: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp -58: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) -58: [----------] 3 tests from HelpwritingTest (0 ms total) +58: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (8 ms) +58: [----------] 3 tests from HelpwritingTest (18 ms total) 58: 58: [----------] 7 tests from GmxMakeNdx 58: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -151211,7 +151570,7 @@ 58: 'ri': residue index 58: 58: > -58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (1 ms) +58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (12 ms) 58: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 58: Going to read 1 old index file(s) 58: Deducing 22 atoms in the system from indices in the index file @@ -151245,7 +151604,7 @@ 58: Merged two groups with OR: 22 10 -> 22 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) +58: [ OK ] GmxMakeNdx.HandlesNoStructureInput (6 ms) 58: [ RUN ] GmxMakeNdx.HandlesNotProtein 58: Going to read 1 old index file(s) 58: Deducing 6 atoms in the system from indices in the index file @@ -151260,7 +151619,7 @@ 58: 'ri': residue index 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesNotProtein (0 ms) +58: [ OK ] GmxMakeNdx.HandlesNotProtein (7 ms) 58: [ RUN ] GmxMakeNdx.HandlesEmptyIndexResult 58: Going to read 1 old index file(s) 58: Deducing 22 atoms in the system from indices in the index file @@ -151295,7 +151654,7 @@ 58: Group is empty 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (0 ms) +58: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (4 ms) 58: [ RUN ] GmxMakeNdx.HandlesEmptyIndexFile 58: Going to read 1 old index file(s) 58: Deducing 6 atoms in the system from indices in the index file @@ -151313,7 +151672,7 @@ 58: Removed group 0 'System' 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (0 ms) +58: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (3 ms) 58: [ RUN ] GmxMakeNdx.Splitres 58: 58: Reading structure file @@ -151336,7 +151695,7 @@ 58: Splitting group 1 'Water' into residues 58: 58: > -58: [ OK ] GmxMakeNdx.Splitres (0 ms) +58: [ OK ] GmxMakeNdx.Splitres (8 ms) 58: [ RUN ] GmxMakeNdx.Splitat 58: 58: Reading structure file @@ -151359,8 +151718,8 @@ 58: Splitting group 1 'Water' into atoms 58: 58: > -58: [ OK ] GmxMakeNdx.Splitat (0 ms) -58: [----------] 7 tests from GmxMakeNdx (3 ms total) +58: [ OK ] GmxMakeNdx.Splitat (3 ms) +58: [----------] 7 tests from GmxMakeNdx (47 ms total) 58: 58: [----------] 4 tests from ReportMethodsTest 58: @@ -151393,7 +151752,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to -843087890 +58: Setting the LD random seed to 535686125 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -151464,7 +151823,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -58: Setting the LD random seed to -547799170 +58: Setting the LD random seed to -961028185 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -151512,7 +151871,7 @@ 58: Run end step 200000 58: Run end time 200 ps 58: -58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (158 ms) +58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (270 ms) 58: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -151547,7 +151906,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -58: Setting the LD random seed to 1803534333 +58: Setting the LD random seed to -1086324762 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -151577,7 +151936,7 @@ 58: Run end step 100000 58: Run end time 100 ps 58: -58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (134 ms) +58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (269 ms) 58: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -151613,7 +151972,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 58: Setting nsteps to 102 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -58: Setting the LD random seed to -101194049 +58: Setting the LD random seed to 134086074 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -151642,7 +152001,7 @@ 58: Run end step 102 58: Run end time 0.102 ps 58: -58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (137 ms) +58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (277 ms) 58: [ RUN ] ConvertTprTest.generateVelocitiesTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -151677,7 +152036,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -58: Setting the LD random seed to 1073217443 +58: Setting the LD random seed to -626004501 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -151689,8 +152048,8 @@ 58: Analysing Protein... 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] ConvertTprTest.generateVelocitiesTest (134 ms) -58: [----------] 4 tests from ConvertTprTest (565 ms total) +58: [ OK ] ConvertTprTest.generateVelocitiesTest (275 ms) +58: [----------] 4 tests from ConvertTprTest (1092 ms total) 58: 58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -151707,7 +152066,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (12 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -151878,7 +152237,7 @@ 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' 58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (5 ms total) +58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (18 ms total) 58: 58: [----------] 30 tests from Works/TrjconvDumpTest 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -152244,12 +152603,12 @@ 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -58: [----------] 30 tests from Works/TrjconvDumpTest (7 ms total) +58: [----------] 30 tests from Works/TrjconvDumpTest (13 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 62 tests from 7 test suites ran. (860 ms total) +58: [==========] 62 tests from 7 test suites ran. (1742 ms total) 58: [ PASSED ] 62 tests. -58/87 Test #58: ToolUnitTests ............................. Passed 0.88 sec +58/87 Test #58: ToolUnitTests ............................. Passed 1.80 sec test 59 Start 59: FileIOTests @@ -152276,10 +152635,10 @@ 59: 59: [----------] 2 tests from FileMD5Test 59: [ RUN ] FileMD5Test.CanComputeMD5 -59: [ OK ] FileMD5Test.CanComputeMD5 (0 ms) +59: [ OK ] FileMD5Test.CanComputeMD5 (6 ms) 59: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 59: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -59: [----------] 2 tests from FileMD5Test (0 ms total) +59: [----------] 2 tests from FileMD5Test (6 ms total) 59: 59: [----------] 4 tests from FileTypeTest 59: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -152309,8 +152668,8 @@ 59: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 59: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 59: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -59: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) -59: [----------] 4 tests from MrcDensityMap (0 ms total) +59: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (4 ms) +59: [----------] 4 tests from MrcDensityMap (5 ms total) 59: 59: [----------] 8 tests from MrcDensityMapHeaderTest 59: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -152416,14 +152775,14 @@ 59: 59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 -59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms) +59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (5 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total) +59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (6 ms total) 59: 59: [----------] 360 tests from FileTypeMatch/FileTypeTest 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -153146,23 +153505,23 @@ 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -59: [----------] 360 tests from FileTypeMatch/FileTypeTest (0 ms total) +59: [----------] 360 tests from FileTypeMatch/FileTypeTest (1 ms total) 59: 59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 -59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (0 ms) +59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (4 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 -59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (0 ms) +59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (4 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 -59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) +59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (6 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 -59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) +59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (4 ms) +59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (20 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 413 tests from 15 test suites ran. (4 ms total) +59: [==========] 413 tests from 15 test suites ran. (41 ms total) 59: [ PASSED ] 413 tests. -59/87 Test #59: FileIOTests ............................... Passed 0.02 sec +59/87 Test #59: FileIOTests ............................... Passed 0.06 sec test 60 Start 60: SelectionUnitTests @@ -153178,23 +153537,23 @@ 60: 60: [----------] 15 tests from IndexBlockTest 60: [ RUN ] IndexBlockTest.CreatesUnknownBlock -60: [ OK ] IndexBlockTest.CreatesUnknownBlock (0 ms) +60: [ OK ] IndexBlockTest.CreatesUnknownBlock (5 ms) 60: [ RUN ] IndexBlockTest.CreatesAtomBlock -60: [ OK ] IndexBlockTest.CreatesAtomBlock (0 ms) +60: [ OK ] IndexBlockTest.CreatesAtomBlock (5 ms) 60: [ RUN ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology -60: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (0 ms) +60: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (5 ms) 60: [ RUN ] IndexBlockTest.CreatesResidueBlocksForComplexTopology -60: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (0 ms) +60: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (6 ms) 60: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology -60: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (0 ms) +60: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (4 ms) 60: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology -60: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (0 ms) +60: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (3 ms) 60: [ RUN ] IndexBlockTest.CreatesSingleBlock -60: [ OK ] IndexBlockTest.CreatesSingleBlock (0 ms) +60: [ OK ] IndexBlockTest.CreatesSingleBlock (5 ms) 60: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksPositive -60: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksPositive (0 ms) +60: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksPositive (12 ms) 60: [ RUN ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive -60: [ OK ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive (0 ms) +60: [ OK ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive (4 ms) 60: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksNegative 60: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksNegative (0 ms) 60: [ RUN ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial @@ -153207,32 +153566,32 @@ 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 60: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -60: [----------] 15 tests from IndexBlockTest (0 ms total) +60: [----------] 15 tests from IndexBlockTest (53 ms total) 60: 60: [----------] 11 tests from IndexMapTest 60: [ RUN ] IndexMapTest.InitializesAtomBlock -60: [ OK ] IndexMapTest.InitializesAtomBlock (0 ms) +60: [ OK ] IndexMapTest.InitializesAtomBlock (3 ms) 60: [ RUN ] IndexMapTest.InitializesOrgIdGroupAtom -60: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (0 ms) +60: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (2 ms) 60: [ RUN ] IndexMapTest.InitializesOrgIdGroupSingle -60: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (0 ms) +60: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (1 ms) 60: [ RUN ] IndexMapTest.InitializesOrgIdGroupResidue -60: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (0 ms) +60: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (1 ms) 60: [ RUN ] IndexMapTest.InitializesOrgIdGroupMolecule -60: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (0 ms) +60: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (1 ms) 60: [ RUN ] IndexMapTest.InitializesOrgIdGroupAll -60: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (0 ms) +60: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (5 ms) 60: [ RUN ] IndexMapTest.InitializesMoleculeBlock -60: [ OK ] IndexMapTest.InitializesMoleculeBlock (0 ms) +60: [ OK ] IndexMapTest.InitializesMoleculeBlock (2 ms) 60: [ RUN ] IndexMapTest.MapsSingleBlock -60: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) +60: [ OK ] IndexMapTest.MapsSingleBlock (1 ms) 60: [ RUN ] IndexMapTest.MapsResidueBlocks -60: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) +60: [ OK ] IndexMapTest.MapsResidueBlocks (6 ms) 60: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask -60: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) +60: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (6 ms) 60: [ RUN ] IndexMapTest.HandlesMultipleRequests -60: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -60: [----------] 11 tests from IndexMapTest (0 ms total) +60: [ OK ] IndexMapTest.HandlesMultipleRequests (6 ms) +60: [----------] 11 tests from IndexMapTest (40 ms total) 60: 60: [----------] 3 tests from IndexGroupsAndNamesTest 60: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -153245,23 +153604,23 @@ 60: 60: [----------] 15 tests from NeighborhoodSearchTest 60: [ RUN ] NeighborhoodSearchTest.SimpleSearch -60: [ OK ] NeighborhoodSearchTest.SimpleSearch (9 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearch (14 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (9 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (15 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchBox -60: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (8 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -60: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -60: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 60: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -60: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (22 ms) +60: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (35 ms) 60: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 60: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 60: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -153271,51 +153630,51 @@ 60: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 60: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -60: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (3 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 60: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -60: [----------] 15 tests from NeighborhoodSearchTest (54 ms total) +60: [----------] 15 tests from NeighborhoodSearchTest (86 ms total) 60: 60: [----------] 13 tests from PositionCalculationTest 60: [ RUN ] PositionCalculationTest.ComputesAtomPositions -60: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) +60: [ OK ] PositionCalculationTest.ComputesAtomPositions (4 ms) 60: [ RUN ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex -60: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (0 ms) +60: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (6 ms) 60: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions -60: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) +60: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (4 ms) 60: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions -60: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms) +60: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (6 ms) 60: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions -60: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms) +60: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (5 ms) 60: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions -60: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (0 ms) +60: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (5 ms) 60: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole -60: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (0 ms) +60: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (6 ms) 60: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax -60: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (0 ms) +60: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (5 ms) 60: [ RUN ] PositionCalculationTest.ComputesPositionMask -60: [ OK ] PositionCalculationTest.ComputesPositionMask (0 ms) +60: [ OK ] PositionCalculationTest.ComputesPositionMask (4 ms) 60: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms -60: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (0 ms) +60: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (5 ms) 60: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 -60: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) +60: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (5 ms) 60: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations -60: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) +60: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (6 ms) 60: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations -60: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -60: [----------] 13 tests from PositionCalculationTest (1 ms total) +60: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (6 ms) +60: [----------] 13 tests from PositionCalculationTest (74 ms total) 60: 60: [----------] 33 tests from SelectionCollectionTest 60: [ RUN ] SelectionCollectionTest.HandlesNoSelections 60: [ OK ] SelectionCollectionTest.HandlesNoSelections (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType -60: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (0 ms) +60: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (5 ms) 60: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests 60: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry 60: [ OK ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry (0 ms) 60: [ RUN ] SelectionCollectionTest.ParsesSelectionsFromFile -60: [ OK ] SelectionCollectionTest.ParsesSelectionsFromFile (0 ms) +60: [ OK ] SelectionCollectionTest.ParsesSelectionsFromFile (5 ms) 60: [ RUN ] SelectionCollectionTest.HandlesAtypicalWhitespace 60: [ OK ] SelectionCollectionTest.HandlesAtypicalWhitespace (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesInvalidRegularExpressions @@ -153329,7 +153688,7 @@ 60: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 60: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 -60: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (0 ms) +60: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (4 ms) 60: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 60: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 @@ -153372,181 +153731,181 @@ 60: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 60: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 60: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -60: [----------] 33 tests from SelectionCollectionTest (4 ms total) +60: [----------] 33 tests from SelectionCollectionTest (23 ms total) 60: 60: [----------] 14 tests from SelectionCollectionInteractiveTest 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput -60: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (4 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation -60: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (6 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput -60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (5 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput -60: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (5 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups -60: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (6 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections -60: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (5 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus -60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (6 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus -60: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (5 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus -60: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (6 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline -60: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (5 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections -60: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (7 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine -60: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (4 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput -60: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (6 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively -60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -60: [----------] 14 tests from SelectionCollectionInteractiveTest (2 ms total) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (6 ms) +60: [----------] 14 tests from SelectionCollectionInteractiveTest (83 ms total) 60: 60: [----------] 70 tests from SelectionCollectionDataTest 60: [ RUN ] SelectionCollectionDataTest.HandlesAllNone -60: [ OK ] SelectionCollectionDataTest.HandlesAllNone (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesAllNone (2 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr -60: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesResnr -60: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesResnr (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesResIndex -60: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesResIndex (9 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex -60: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesAtomname -60: [ OK ] SelectionCollectionDataTest.HandlesAtomname (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesAtomname (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname -60: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype -60: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesChain -60: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesChain (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMass -60: [ OK ] SelectionCollectionDataTest.HandlesMass (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMass (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesCharge -60: [ OK ] SelectionCollectionDataTest.HandlesCharge (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesCharge (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc -60: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode -60: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy -60: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBeta -60: [ OK ] SelectionCollectionDataTest.HandlesBeta (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBeta (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesResname -60: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesResname (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue -60: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName -60: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (17 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (19 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (11 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -60: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (12 ms) 60: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges -60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) +60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (5 ms) 60: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology -60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) +60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets -60: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames -60: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections -60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed -60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (2 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections -60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed -60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (2 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions -60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers -60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (2 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions -60: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (2 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges -60: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges -60: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode -60: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching -60: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching -60: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean -60: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters -60: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (8 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions -60: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (1 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame -60: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods -60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions -60: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic -60: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -60: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions -60: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables -60: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables -60: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables -60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable -60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables -60: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis -60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (6 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables -60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (3 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables -60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (4 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables -60: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups -60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (7 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups -60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (5 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 -60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (4 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (7 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (0 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (2 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (4 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) -60: [----------] 70 tests from SelectionCollectionDataTest (24 ms total) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (5 ms) +60: [----------] 70 tests from SelectionCollectionDataTest (404 ms total) 60: 60: [----------] 17 tests from SelectionOptionTest 60: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -153583,7 +153942,7 @@ 60: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 60: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 60: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -60: [----------] 17 tests from SelectionOptionTest (2 ms total) +60: [----------] 17 tests from SelectionOptionTest (3 ms total) 60: 60: [----------] 9 tests from SelectionFileOptionTest 60: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -153604,12 +153963,12 @@ 60: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 60: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 60: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -60: [----------] 9 tests from SelectionFileOptionTest (2 ms total) +60: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 201 tests from 11 test suites ran. (95 ms total) +60: [==========] 201 tests from 11 test suites ran. (771 ms total) 60: [ PASSED ] 201 tests. -60/87 Test #60: SelectionUnitTests ........................ Passed 0.11 sec +60/87 Test #60: SelectionUnitTests ........................ Passed 0.79 sec test 61 Start 61: MdrunOutputTests @@ -153620,8 +153979,8 @@ 61: [----------] Global test environment set-up. 61: [----------] 1 test from MdrunTest 61: [ RUN ] MdrunTest.WritesHelp -61: [ OK ] MdrunTest.WritesHelp (28 ms) -61: [----------] 1 test from MdrunTest (28 ms total) +61: [ OK ] MdrunTest.WritesHelp (29 ms) +61: [----------] 1 test from MdrunTest (29 ms total) 61: 61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -153654,7 +154013,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -1346654275 +61: Setting the LD random seed to -9199779 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -153675,9 +154034,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.031 0.016 199.6 +61: Time: 0.048 0.024 199.4 61: (ns/day) (hour/ns) -61: Performance: 11.137 2.155 +61: Performance: 7.180 3.343 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -153692,7 +154051,7 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (19 ms) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (36 ms) 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -153723,7 +154082,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -100991569 +61: Setting the LD random seed to -543281985 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -153744,9 +154103,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.023 0.012 199.5 +61: Time: 0.032 0.016 199.6 61: (ns/day) (hour/ns) -61: Performance: 14.825 1.619 +61: Performance: 10.660 2.251 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -153761,7 +154120,7 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (14 ms) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (21 ms) 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -153792,7 +154151,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -823555 +61: Setting the LD random seed to 2096232799 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -153813,9 +154172,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.022 0.011 199.5 +61: Time: 0.038 0.019 199.6 61: (ns/day) (hour/ns) -61: Performance: 15.854 1.514 +61: Performance: 9.036 2.656 61: Reading frame 0 time 0.000 61: # Atoms 3 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -153830,8 +154189,8 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (14 ms) -61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (48 ms total) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (23 ms) +61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (82 ms total) 61: 61: [----------] 2 tests from Argon12/OutputFiles 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -153883,10 +154242,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.025 0.013 199.3 +61: Time: 0.034 0.017 199.2 61: (ns/day) (hour/ns) -61: Performance: 115.614 0.208 -61: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (15 ms) +61: Performance: 85.206 0.282 +61: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (22 ms) 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -153936,11 +154295,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.029 0.015 199.7 +61: Time: 0.059 0.029 199.5 61: (ns/day) (hour/ns) -61: Performance: 100.024 0.240 -61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (17 ms) -61: [----------] 2 tests from Argon12/OutputFiles (33 ms total) +61: Performance: 49.902 0.481 +61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (61 ms) +61: [----------] 2 tests from Argon12/OutputFiles (84 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/Trajectories 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -153967,7 +154326,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to 2141912940 +61: Setting the LD random seed to 800808731 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -153988,10 +154347,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.022 0.011 199.4 +61: Time: 0.034 0.017 199.5 61: (ns/day) (hour/ns) -61: Performance: 55.855 0.430 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (14 ms) +61: Performance: 35.224 0.681 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (27 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -154016,7 +154375,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to -1140850763 +61: Setting the LD random seed to -333569 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -154037,10 +154396,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.019 0.009 198.7 +61: Time: 0.023 0.011 199.4 61: (ns/day) (hour/ns) -61: Performance: 63.703 0.377 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (13 ms) +61: Performance: 52.955 0.453 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (16 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -154065,7 +154424,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to 654308185 +61: Setting the LD random seed to 1006599906 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -154086,11 +154445,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.018 0.009 199.2 +61: Time: 0.026 0.013 199.5 61: (ns/day) (hour/ns) -61: Performance: 67.563 0.355 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (14 ms) -61: [----------] 3 tests from MdrunCanWrite/Trajectories (43 ms total) +61: Performance: 45.987 0.522 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (18 ms) +61: [----------] 3 tests from MdrunCanWrite/Trajectories (62 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/NptTrajectories 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -154117,7 +154476,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to 2123427261 +61: Setting the LD random seed to -604372997 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -154138,10 +154497,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.018 0.009 199.3 +61: Time: 0.020 0.010 199.2 61: (ns/day) (hour/ns) -61: Performance: 29.356 0.818 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (13 ms) +61: Performance: 25.359 0.946 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (17 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 61: 61: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -154174,7 +154533,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -142688778 +61: Setting the LD random seed to -386335251 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -154195,10 +154554,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.021 0.010 199.4 +61: Time: 0.021 0.011 198.5 61: (ns/day) (hour/ns) -61: Performance: 24.730 0.970 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (14 ms) +61: Performance: 23.971 1.001 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (18 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -154223,7 +154582,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -37879937 +61: Setting the LD random seed to 2147377023 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -154244,16 +154603,16 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.018 0.009 198.7 +61: Time: 0.030 0.015 199.4 61: (ns/day) (hour/ns) -61: Performance: 28.328 0.847 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (13 ms) -61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (40 ms total) +61: Performance: 17.400 1.379 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (22 ms) +61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (58 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (299 ms total) +61: [==========] 12 tests from 5 test suites ran. (394 ms total) 61: [ PASSED ] 12 tests. -61/87 Test #61: MdrunOutputTests .......................... Passed 0.31 sec +61/87 Test #61: MdrunOutputTests .......................... Passed 0.45 sec test 62 Start 62: MdrunModulesTests @@ -154291,14 +154650,14 @@ 62: Maximum force = 4.50998690851897e+03 on atom 3 62: Norm of force = 1.68168494163492e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -2285573 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1150288065 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (4 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (19 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -154327,18 +154686,18 @@ 62: Maximum force = 7.39548334240075e+03 on atom 2 62: Norm of force = 2.78250777177324e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1241711251 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1077969090 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (3 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (11 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (3 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (6 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -154369,18 +154728,18 @@ 62: Maximum force = 7.47247842297766e+03 on atom 2 62: Norm of force = 2.77579925913607e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -1074156593 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -537468958 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (3 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (7 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (3 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (6 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -154409,14 +154768,14 @@ 62: Maximum force = 4.50998690851897e+03 on atom 3 62: Norm of force = 1.68168494163492e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1099186178 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -70338113 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (3 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (10 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -154445,23 +154804,23 @@ 62: Maximum force = 6.78276504921089e+03 on atom 2 62: Norm of force = 1.96088640980697e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -33576099 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1163918683 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (3 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (11 ms) 62: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: Setting the LD random seed to -473956881 +62: Setting the LD random seed to -1291865377 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' -62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (3 ms) +62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (5 ms) 62: [ RUN ] DensityFittingTest.CheckpointWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -154489,7 +154848,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'Argon' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to -559105 +62: Setting the LD random seed to -1074299399 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: @@ -154508,9 +154867,9 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.023 0.012 199.0 +62: Time: 0.024 0.012 198.7 62: (ns/day) (hour/ns) -62: Performance: 22.334 1.075 +62: Performance: 21.851 1.098 62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 62: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps @@ -154530,12 +154889,12 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.017 0.008 199.0 +62: Time: 0.026 0.013 199.3 62: (ns/day) (hour/ns) -62: Performance: 51.536 0.466 +62: Performance: 32.804 0.732 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (25 ms) -62: [----------] 9 tests from DensityFittingTest (54 ms total) +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (37 ms) +62: [----------] 9 tests from DensityFittingTest (116 ms total) 62: 62: [----------] 4 tests from MimicTest 62: [ RUN ] MimicTest.OneQuantumMol @@ -154576,15 +154935,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 28 % of the run time was spent in pair search, +62: NOTE: 15 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.000 0.000 186.7 +62: Time: 0.000 0.000 181.4 62: (ns/day) (hour/ns) -62: Performance: 522.926 0.046 +62: Performance: 344.475 0.070 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2046521086 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 939441375 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -154593,7 +154952,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.OneQuantumMol (3 ms) +62: [ OK ] MimicTest.OneQuantumMol (13 ms) 62: [ RUN ] MimicTest.AllQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -154632,15 +154991,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 23 % of the run time was spent in pair search, +62: NOTE: 16 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.000 0.000 184.0 +62: Time: 0.000 0.000 184.1 62: (ns/day) (hour/ns) -62: Performance: 603.980 0.040 +62: Performance: 410.871 0.058 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1079248918 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1140850849 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -154649,7 +155008,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.AllQuantumMol (3 ms) +62: [ OK ] MimicTest.AllQuantumMol (11 ms) 62: [ RUN ] MimicTest.TwoQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -154688,15 +155047,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 22 % of the run time was spent in pair search, +62: NOTE: 15 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.000 0.000 185.2 +62: Time: 0.000 0.000 183.8 62: (ns/day) (hour/ns) -62: Performance: 652.951 0.037 +62: Performance: 414.631 0.058 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -679740549 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -173031433 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -154705,7 +155064,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.TwoQuantumMol (2 ms) +62: [ OK ] MimicTest.TwoQuantumMol (12 ms) 62: [ RUN ] MimicTest.BondCuts 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -154744,15 +155103,15 @@ 62: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 20 % of the run time was spent in pair search, +62: NOTE: 14 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.000 192.1 +62: Time: 0.001 0.000 191.3 62: (ns/day) (hour/ns) -62: Performance: 248.211 0.097 +62: Performance: 222.734 0.108 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -8917327 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1121993547 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -154769,8 +155128,8 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.BondCuts (8 ms) -62: [----------] 4 tests from MimicTest (19 ms total) +62: [ OK ] MimicTest.BondCuts (19 ms) +62: [----------] 4 tests from MimicTest (56 ms total) 62: 62: [----------] 2 tests from WithIntegrator/ImdTest 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -154809,11 +155168,11 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 52551. +62: IMD: Listening for IMD connection on port 53811. 62: IMD: -imdwait not set, starting simulation. 62: starting mdrun 'Glycine' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to -42488595 +62: Setting the LD random seed to 1476388607 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -154834,10 +155193,10 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.024 0.012 199.3 +62: Time: 0.023 0.012 198.8 62: (ns/day) (hour/ns) -62: Performance: 42.702 0.562 -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (54 ms) +62: Performance: 44.788 0.536 +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (143 ms) 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -154871,7 +155230,7 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 52615. +62: IMD: Listening for IMD connection on port 41465. 62: IMD: -imdwait not set, starting simulation. 62: 62: Steepest Descents: @@ -154887,7 +155246,7 @@ 62: Potential Energy = 1.19770464690297e+03 62: Maximum force = 1.77948604657896e+04 on atom 9 62: Norm of force = 7.87328617833980e+03 -62: Setting the LD random seed to -1074003969 +62: Setting the LD random seed to -1009942541 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -154896,13 +155255,13 @@ 62: Excluding 3 bonded neighbours molecule type 'Glycine' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (45 ms) -62: [----------] 2 tests from WithIntegrator/ImdTest (100 ms total) +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (70 ms) +62: [----------] 2 tests from WithIntegrator/ImdTest (214 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 15 tests from 3 test suites ran. (265 ms total) +62: [==========] 15 tests from 3 test suites ran. (455 ms total) 62: [ PASSED ] 15 tests. -62/87 Test #62: MdrunModulesTests ......................... Passed 0.28 sec +62/87 Test #62: MdrunModulesTests ......................... Passed 0.52 sec test 63 Start 63: MdrunIOTests @@ -154933,7 +155292,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to 1509908979 +63: Setting the LD random seed to -546516108 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -154950,7 +155309,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.EmptyMdpFileWorks (2 ms) +63: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) 63: [ RUN ] GromppTest.SimulatedAnnealingWorks 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -154978,7 +155337,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to 1596632299 +63: Setting the LD random seed to 1035099359 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -154995,7 +155354,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.SimulatedAnnealingWorks (1 ms) +63: [ OK ] GromppTest.SimulatedAnnealingWorks (3 ms) 63: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -155029,7 +155388,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to 2142419917 +63: Setting the LD random seed to -566362382 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -155046,9 +155405,9 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (1 ms) +63: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (3 ms) 63: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -63: Setting the LD random seed to -302085 +63: Setting the LD random seed to -94863362 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -155089,7 +155448,7 @@ 63: There were 2 NOTEs 63: 63: There was 1 WARNING -63: Setting the LD random seed to 1974909757 +63: Setting the LD random seed to 1005975929 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -155106,7 +155465,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.HandlesMaxwarn (2 ms) +63: [ OK ] GromppTest.HandlesMaxwarn (3 ms) 63: [ RUN ] GromppTest.MaxwarnShouldBePositive 63: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 63: [ RUN ] GromppTest.ValidTransformationCoord @@ -155137,7 +155496,7 @@ 63: 2 3 2 0.613 nm 0.000 nm 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -16843361 +63: Setting the LD random seed to 2130073534 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -155154,7 +155513,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.ValidTransformationCoord (2 ms) +63: [ OK ] GromppTest.ValidTransformationCoord (8 ms) 63: [ RUN ] GromppTest.InvalidTransformationCoord 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -155180,7 +155539,7 @@ 63: 1 3 5 63: 2 3 2 0.613 nm 0.000 nm 63: 1 3 5 -63: 2 3 2 Setting the LD random seed to -219943297 +63: 2 3 2 Setting the LD random seed to -21103905 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -155195,17 +155554,17 @@ 63: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 63: 63: Note that mdrun will redetermine rlist based on the actual pair-list setup -63: [ OK ] GromppTest.InvalidTransformationCoord (2 ms) +63: [ OK ] GromppTest.InvalidTransformationCoord (13 ms) 63: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -63: Setting the LD random seed to 1523275741 +63: Setting the LD random seed to -1645531526 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: 63: Excluding 2 bonded neighbours molecule type 'Methanol' 63: 63: Excluding 2 bonded neighbours molecule type 'SOL' -63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (3 ms) -63: [----------] 9 tests from GromppTest (22 ms total) +63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (5 ms) +63: [----------] 9 tests from GromppTest (45 ms total) 63: 63: [----------] 6 tests from MdrunTerminationTest 63: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -155233,7 +155592,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -10485765 +63: Setting the LD random seed to -6640971 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -155254,9 +155613,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.011 199.3 +63: Time: 0.024 0.012 199.4 63: (ns/day) (hour/ns) -63: Performance: 22.892 1.048 +63: Performance: 21.496 1.117 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Setting nsteps to 4 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -155294,10 +155653,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.009 0.004 199.0 +63: Time: 0.009 0.004 198.6 63: (ns/day) (hour/ns) -63: Performance: 57.998 0.414 -63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (23 ms) +63: Performance: 60.284 0.398 +63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (24 ms) 63: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -155324,8 +155683,8 @@ 63: starting mdrun 'spc2' 63: 100 steps, 0.1 ps. 63: -63: Step 9: Run time exceeded 0.000 hours, will terminate the run within 200 steps -63: Setting the LD random seed to 1595668223 +63: Step 16: Run time exceeded 0.000 hours, will terminate the run within 200 steps +63: Setting the LD random seed to -537995841 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -155345,13 +155704,10 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 13 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.011 199.6 +63: Time: 0.020 0.010 199.1 63: (ns/day) (hour/ns) -63: Performance: 760.307 0.032 +63: Performance: 856.488 0.028 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Setting nsteps to 102 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -155389,10 +155745,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.008 0.004 199.0 +63: Time: 0.009 0.005 198.0 63: (ns/day) (hour/ns) -63: Performance: 63.883 0.376 -63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (20 ms) +63: Performance: 54.361 0.441 +63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (22 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -155418,7 +155774,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -1347715089 +63: Setting the LD random seed to -553713676 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -155439,9 +155795,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.007 199.4 +63: Time: 0.018 0.009 199.4 63: (ns/day) (hour/ns) -63: Performance: 34.593 0.694 +63: Performance: 28.520 0.842 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Setting nsteps to 4 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -155479,9 +155835,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 199.6 +63: Time: 0.016 0.008 199.6 63: (ns/day) (hour/ns) -63: Performance: 33.979 0.706 +63: Performance: 31.581 0.760 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Setting nsteps to 6 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -155519,9 +155875,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.014 0.007 199.6 +63: Time: 0.018 0.009 199.6 63: (ns/day) (hour/ns) -63: Performance: 35.900 0.669 +63: Performance: 29.173 0.823 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Setting nsteps to 8 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -155559,9 +155915,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.7 +63: Time: 0.016 0.008 199.6 63: (ns/day) (hour/ns) -63: Performance: 31.622 0.759 +63: Performance: 31.814 0.754 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 @@ -155577,14 +155933,14 @@ 63: starting mdrun 'spc2' 63: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 63: -63: NOTE: 26 % of the run time was spent in pair search, +63: NOTE: 17 % of the run time was spent in pair search, 63: you might want to increase nstlist (this has no effect on accuracy) 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.000 0.000 172.9 +63: Time: 0.000 0.000 166.9 63: (ns/day) (hour/ns) -63: Performance: 963.798 0.025 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (39 ms) +63: Performance: 833.076 0.029 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (48 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -155610,7 +155966,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -67764301 +63: Setting the LD random seed to -25453121 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -155631,9 +155987,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.017 0.009 198.9 +63: Time: 0.015 0.008 199.3 63: (ns/day) (hour/ns) -63: Performance: 30.224 0.794 +63: Performance: 33.913 0.708 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Setting nsteps to 4 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -155671,10 +156027,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.0 +63: Time: 0.014 0.007 198.9 63: (ns/day) (hour/ns) -63: Performance: 54.755 0.438 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (22 ms) +63: Performance: 62.163 0.386 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (21 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -155700,7 +156056,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -18357298 +63: Setting the LD random seed to -18899330 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -155721,9 +156077,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 198.9 +63: Time: 0.016 0.008 199.0 63: (ns/day) (hour/ns) -63: Performance: 32.997 0.727 +63: Performance: 32.462 0.739 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Setting nsteps to 4 63: Input file: @@ -155769,7 +156125,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -1946681521 +63: Setting the LD random seed to -98381 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -155790,9 +156146,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.1 +63: Time: 0.019 0.010 199.3 63: (ns/day) (hour/ns) -63: Performance: 32.113 0.747 +63: Performance: 26.716 0.898 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Setting nsteps to 4 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -155830,11 +156186,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 198.9 +63: Time: 0.017 0.009 199.6 63: (ns/day) (hour/ns) -63: Performance: 33.316 0.720 -63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (22 ms) -63: [----------] 6 tests from MdrunTerminationTest (141 ms total) +63: Performance: 30.066 0.798 +63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (26 ms) +63: [----------] 6 tests from MdrunTerminationTest (157 ms total) 63: 63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 63: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -155896,13 +156252,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.1 +63: Time: 0.026 0.013 199.5 63: (ns/day) (hour/ns) -63: Performance: 87.283 0.275 +63: Performance: 112.186 0.214 63: trr version: GMX_trn_file (double precision) 63: 63: -63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (21 ms) +63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (18 ms) 63: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -155962,13 +156318,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 198.7 +63: Time: 0.023 0.012 199.7 63: (ns/day) (hour/ns) -63: Performance: 123.168 0.195 +63: Performance: 126.905 0.189 63: 63: 63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (15 ms) -63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (37 ms total) +63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (34 ms total) 63: 63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -156051,9 +156407,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.3 +63: Time: 0.028 0.014 199.4 63: (ns/day) (hour/ns) -63: Performance: 120.362 0.199 +63: Performance: 106.012 0.226 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -156071,9 +156427,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.4 +63: Time: 0.023 0.012 199.2 63: (ns/day) (hour/ns) -63: Performance: 67.310 0.357 +63: Performance: 66.979 0.358 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -156091,13 +156447,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.3 +63: Time: 0.026 0.013 199.5 63: (ns/day) (hour/ns) -63: Performance: 71.414 0.336 +63: Performance: 59.034 0.407 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (43 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (50 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -156178,9 +156534,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.2 +63: Time: 0.028 0.014 199.3 63: (ns/day) (hour/ns) -63: Performance: 132.341 0.181 +63: Performance: 104.295 0.230 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -156198,9 +156554,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.4 +63: Time: 0.027 0.013 199.0 63: (ns/day) (hour/ns) -63: Performance: 66.677 0.360 +63: Performance: 58.373 0.411 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -156218,13 +156574,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.4 +63: Time: 0.037 0.019 199.5 63: (ns/day) (hour/ns) -63: Performance: 66.568 0.361 +63: Performance: 41.810 0.574 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (43 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (57 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -156305,9 +156661,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.015 199.5 +63: Time: 0.032 0.016 199.8 63: (ns/day) (hour/ns) -63: Performance: 100.224 0.239 +63: Performance: 91.417 0.263 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -156325,9 +156681,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 199.4 +63: Time: 0.044 0.022 199.9 63: (ns/day) (hour/ns) -63: Performance: 47.040 0.510 +63: Performance: 35.452 0.677 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -156345,13 +156701,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.1 +63: Time: 0.032 0.016 199.7 63: (ns/day) (hour/ns) -63: Performance: 48.050 0.499 +63: Performance: 48.270 0.497 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (56 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (65 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -156432,9 +156788,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 199.7 +63: Time: 0.032 0.016 199.8 63: (ns/day) (hour/ns) -63: Performance: 88.953 0.270 +63: Performance: 91.897 0.261 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -156452,9 +156808,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 199.7 +63: Time: 0.036 0.018 199.5 63: (ns/day) (hour/ns) -63: Performance: 46.990 0.511 +63: Performance: 43.086 0.557 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -156472,13 +156828,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.017 199.4 +63: Time: 0.033 0.016 199.7 63: (ns/day) (hour/ns) -63: Performance: 44.848 0.535 +63: Performance: 47.698 0.503 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (59 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (61 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -156548,9 +156904,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.5 +63: Time: 0.026 0.013 199.4 63: (ns/day) (hour/ns) -63: Performance: 85.297 0.281 +63: Performance: 112.780 0.213 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -156567,9 +156923,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.5 +63: Time: 0.028 0.014 199.4 63: (ns/day) (hour/ns) -63: Performance: 48.181 0.498 +63: Performance: 54.574 0.440 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -156586,13 +156942,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.6 +63: Time: 0.030 0.015 199.5 63: (ns/day) (hour/ns) -63: Performance: 33.650 0.713 +63: Performance: 51.287 0.468 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (65 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (53 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -156664,9 +157020,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.5 +63: Time: 0.029 0.014 199.4 63: (ns/day) (hour/ns) -63: Performance: 87.369 0.275 +63: Performance: 102.262 0.235 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 @@ -156685,9 +157041,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.4 +63: Time: 0.028 0.014 199.6 63: (ns/day) (hour/ns) -63: Performance: 49.970 0.480 +63: Performance: 56.090 0.428 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 @@ -156706,13 +157062,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.045 0.022 199.6 +63: Time: 0.045 0.022 199.8 63: (ns/day) (hour/ns) -63: Performance: 34.718 0.691 +63: Performance: 34.682 0.692 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (65 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (61 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -156782,9 +157138,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.018 199.6 +63: Time: 0.026 0.013 199.6 63: (ns/day) (hour/ns) -63: Performance: 83.374 0.288 +63: Performance: 113.053 0.212 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -156801,9 +157157,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.3 +63: Time: 0.028 0.014 199.5 63: (ns/day) (hour/ns) -63: Performance: 48.650 0.493 +63: Performance: 55.540 0.432 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -156820,13 +157176,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 199.7 +63: Time: 0.031 0.016 199.7 63: (ns/day) (hour/ns) -63: Performance: 39.795 0.603 +63: Performance: 50.137 0.479 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (61 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (54 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -156898,9 +157254,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.019 199.3 +63: Time: 0.032 0.016 199.7 63: (ns/day) (hour/ns) -63: Performance: 78.749 0.305 +63: Performance: 91.857 0.261 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -156919,9 +157275,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 199.5 +63: Time: 0.027 0.014 199.6 63: (ns/day) (hour/ns) -63: Performance: 46.846 0.512 +63: Performance: 57.108 0.420 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -156940,13 +157296,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 199.5 +63: Time: 0.041 0.021 199.8 63: (ns/day) (hour/ns) -63: Performance: 42.819 0.560 +63: Performance: 37.525 0.640 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (62 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (64 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -157047,9 +157403,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.4 +63: Time: 0.027 0.013 199.1 63: (ns/day) (hour/ns) -63: Performance: 94.279 0.255 +63: Performance: 110.068 0.218 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -157067,9 +157423,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 199.5 +63: Time: 0.028 0.014 199.6 63: (ns/day) (hour/ns) -63: Performance: 47.044 0.510 +63: Performance: 55.031 0.436 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -157087,13 +157443,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.018 199.7 +63: Time: 0.035 0.017 199.6 63: (ns/day) (hour/ns) -63: Performance: 42.276 0.568 +63: Performance: 44.631 0.538 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (62 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (55 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -157194,9 +157550,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.017 199.7 +63: Time: 0.034 0.017 199.6 63: (ns/day) (hour/ns) -63: Performance: 84.923 0.283 +63: Performance: 87.501 0.274 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -157214,9 +157570,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.6 +63: Time: 0.032 0.016 199.5 63: (ns/day) (hour/ns) -63: Performance: 45.938 0.522 +63: Performance: 48.507 0.495 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -157234,13 +157590,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.038 0.019 199.7 +63: Time: 0.044 0.022 199.7 63: (ns/day) (hour/ns) -63: Performance: 40.729 0.589 +63: Performance: 35.559 0.675 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (62 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (64 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -157341,9 +157697,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.7 +63: Time: 0.027 0.013 199.4 63: (ns/day) (hour/ns) -63: Performance: 85.046 0.282 +63: Performance: 110.079 0.218 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -157361,9 +157717,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.019 199.7 +63: Time: 0.035 0.017 199.8 63: (ns/day) (hour/ns) -63: Performance: 41.914 0.573 +63: Performance: 44.938 0.534 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -157381,13 +157737,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.042 0.021 199.6 +63: Time: 0.043 0.021 199.7 63: (ns/day) (hour/ns) -63: Performance: 37.204 0.645 +63: Performance: 36.197 0.663 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (65 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (63 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -157488,9 +157844,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.8 +63: Time: 0.033 0.016 199.7 63: (ns/day) (hour/ns) -63: Performance: 86.924 0.276 +63: Performance: 90.146 0.266 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -157508,9 +157864,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.017 199.7 +63: Time: 0.036 0.018 199.8 63: (ns/day) (hour/ns) -63: Performance: 44.575 0.538 +63: Performance: 43.743 0.549 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -157528,13 +157884,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.045 0.022 199.7 +63: Time: 0.046 0.023 199.7 63: (ns/day) (hour/ns) -63: Performance: 34.563 0.694 +63: Performance: 33.667 0.713 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (65 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (67 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -157622,9 +157978,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.018 199.7 +63: Time: 0.030 0.015 199.5 63: (ns/day) (hour/ns) -63: Performance: 83.740 0.287 +63: Performance: 97.209 0.247 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -157643,7 +157999,7 @@ 63: Core t (s) Wall t (s) (%) 63: Time: 0.032 0.016 199.6 63: (ns/day) (hour/ns) -63: Performance: 48.811 0.492 +63: Performance: 49.127 0.489 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -157660,13 +158016,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.024 199.8 +63: Time: 0.045 0.023 199.7 63: (ns/day) (hour/ns) -63: Performance: 32.807 0.732 +63: Performance: 34.457 0.697 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (66 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (65 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -157756,9 +158112,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.6 +63: Time: 0.030 0.015 199.6 63: (ns/day) (hour/ns) -63: Performance: 91.520 0.262 +63: Performance: 98.680 0.243 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 @@ -157777,9 +158133,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.7 +63: Time: 0.029 0.015 199.6 63: (ns/day) (hour/ns) -63: Performance: 48.799 0.492 +63: Performance: 52.949 0.453 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 @@ -157798,13 +158154,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.038 0.019 199.6 +63: Time: 0.048 0.024 199.6 63: (ns/day) (hour/ns) -63: Performance: 41.263 0.582 +63: Performance: 32.115 0.747 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (60 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (67 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -157892,9 +158248,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.4 +63: Time: 0.030 0.015 199.5 63: (ns/day) (hour/ns) -63: Performance: 90.793 0.264 +63: Performance: 97.166 0.247 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -157911,9 +158267,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.3 +63: Time: 0.029 0.015 199.6 63: (ns/day) (hour/ns) -63: Performance: 47.818 0.502 +63: Performance: 53.299 0.450 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -157930,13 +158286,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.043 0.022 199.5 +63: Time: 0.046 0.023 199.7 63: (ns/day) (hour/ns) -63: Performance: 36.081 0.665 +63: Performance: 33.959 0.707 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (66 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (64 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -158026,9 +158382,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.7 +63: Time: 0.031 0.016 199.1 63: (ns/day) (hour/ns) -63: Performance: 86.329 0.278 +63: Performance: 93.110 0.258 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 @@ -158047,9 +158403,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.018 199.7 +63: Time: 0.030 0.015 199.5 63: (ns/day) (hour/ns) -63: Performance: 44.154 0.544 +63: Performance: 52.066 0.461 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 @@ -158068,13 +158424,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.045 0.022 199.6 +63: Time: 0.046 0.023 199.4 63: (ns/day) (hour/ns) -63: Performance: 34.850 0.689 +63: Performance: 33.685 0.712 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (66 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (65 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -158221,9 +158577,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.2 +63: Time: 0.039 0.020 199.4 63: (ns/day) (hour/ns) -63: Performance: 112.885 0.213 +63: Performance: 74.228 0.323 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -158243,9 +158599,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.4 +63: Time: 0.033 0.017 199.4 63: (ns/day) (hour/ns) -63: Performance: 68.965 0.348 +63: Performance: 46.651 0.514 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -158265,13 +158621,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.018 199.6 +63: Time: 0.033 0.017 199.1 63: (ns/day) (hour/ns) -63: Performance: 44.024 0.545 +63: Performance: 47.084 0.510 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (66 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (90 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -158418,9 +158774,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.013 199.3 +63: Time: 0.036 0.018 199.2 63: (ns/day) (hour/ns) -63: Performance: 117.197 0.205 +63: Performance: 80.506 0.298 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -158440,9 +158796,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.3 +63: Time: 0.037 0.019 199.1 63: (ns/day) (hour/ns) -63: Performance: 69.729 0.344 +63: Performance: 41.307 0.581 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -158462,13 +158818,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.044 0.022 199.5 +63: Time: 0.032 0.016 198.8 63: (ns/day) (hour/ns) -63: Performance: 35.153 0.683 +63: Performance: 48.702 0.493 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (66 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (80 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -158615,9 +158971,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.3 +63: Time: 0.045 0.022 199.1 63: (ns/day) (hour/ns) -63: Performance: 113.561 0.211 +63: Performance: 65.400 0.367 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -158637,9 +158993,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.012 199.0 +63: Time: 0.038 0.019 199.5 63: (ns/day) (hour/ns) -63: Performance: 62.767 0.382 +63: Performance: 41.272 0.582 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -158659,13 +159015,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.4 +63: Time: 0.031 0.015 199.3 63: (ns/day) (hour/ns) -63: Performance: 44.965 0.534 +63: Performance: 50.731 0.473 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (68 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (88 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -158812,9 +159168,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.013 199.2 +63: Time: 0.047 0.024 199.3 63: (ns/day) (hour/ns) -63: Performance: 117.061 0.205 +63: Performance: 61.840 0.388 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -158834,9 +159190,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.3 +63: Time: 0.040 0.020 199.3 63: (ns/day) (hour/ns) -63: Performance: 69.111 0.347 +63: Performance: 38.662 0.621 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -158856,13 +159212,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.040 0.020 199.5 +63: Time: 0.035 0.017 199.5 63: (ns/day) (hour/ns) -63: Performance: 39.162 0.613 +63: Performance: 44.441 0.540 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (63 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (88 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -158996,9 +159352,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.013 199.4 +63: Time: 0.044 0.022 199.6 63: (ns/day) (hour/ns) -63: Performance: 115.110 0.208 +63: Performance: 66.915 0.359 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -159017,9 +159373,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.4 +63: Time: 0.030 0.015 198.9 63: (ns/day) (hour/ns) -63: Performance: 59.424 0.404 +63: Performance: 51.301 0.468 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -159038,13 +159394,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.3 +63: Time: 0.041 0.020 199.3 63: (ns/day) (hour/ns) -63: Performance: 71.825 0.334 +63: Performance: 37.959 0.632 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (74 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (107 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -159180,9 +159536,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.014 199.4 +63: Time: 0.035 0.018 199.5 63: (ns/day) (hour/ns) -63: Performance: 102.337 0.235 +63: Performance: 83.586 0.287 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847 @@ -159203,9 +159559,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.3 +63: Time: 0.030 0.015 199.5 63: (ns/day) (hour/ns) -63: Performance: 65.420 0.367 +63: Performance: 52.382 0.458 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 80, rlist from 0.743 to 0.846 @@ -159226,13 +159582,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.4 +63: Time: 0.045 0.023 199.6 63: (ns/day) (hour/ns) -63: Performance: 60.709 0.395 +63: Performance: 34.507 0.696 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (139 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (185 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -159366,9 +159722,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.5 +63: Time: 0.043 0.021 199.6 63: (ns/day) (hour/ns) -63: Performance: 111.546 0.215 +63: Performance: 68.444 0.351 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -159387,9 +159743,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.012 199.3 +63: Time: 0.034 0.017 199.5 63: (ns/day) (hour/ns) -63: Performance: 62.557 0.384 +63: Performance: 45.496 0.528 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -159408,13 +159764,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.4 +63: Time: 0.043 0.022 199.2 63: (ns/day) (hour/ns) -63: Performance: 59.645 0.402 +63: Performance: 36.124 0.664 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (72 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (104 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -159550,9 +159906,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.014 199.4 +63: Time: 0.045 0.023 199.5 63: (ns/day) (hour/ns) -63: Performance: 106.531 0.225 +63: Performance: 64.649 0.371 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 @@ -159573,9 +159929,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.012 199.3 +63: Time: 0.045 0.023 199.6 63: (ns/day) (hour/ns) -63: Performance: 62.350 0.385 +63: Performance: 34.111 0.704 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 @@ -159596,14 +159952,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.013 199.2 +63: Time: 0.040 0.020 199.6 63: (ns/day) (hour/ns) -63: Performance: 60.992 0.393 +63: Performance: 38.587 0.622 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (90 ms) -63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (1615 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (134 ms) +63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (1864 ms total) 63: 63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -159718,9 +160074,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.2 +63: Time: 0.056 0.028 199.3 63: (ns/day) (hour/ns) -63: Performance: 90.686 0.265 +63: Performance: 52.392 0.458 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -159738,9 +160094,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.015 199.0 +63: Time: 0.054 0.027 199.1 63: (ns/day) (hour/ns) -63: Performance: 53.421 0.449 +63: Performance: 28.938 0.829 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -159758,13 +160114,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 199.3 +63: Time: 0.039 0.019 199.3 63: (ns/day) (hour/ns) -63: Performance: 51.256 0.468 +63: Performance: 40.121 0.598 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (64 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (144 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -159877,9 +160233,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.015 199.4 +63: Time: 0.052 0.026 199.4 63: (ns/day) (hour/ns) -63: Performance: 94.857 0.253 +63: Performance: 55.848 0.430 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -159897,9 +160253,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.015 198.8 +63: Time: 0.038 0.019 198.8 63: (ns/day) (hour/ns) -63: Performance: 50.229 0.478 +63: Performance: 41.214 0.582 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -159917,13 +160273,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 199.3 +63: Time: 0.060 0.030 199.5 63: (ns/day) (hour/ns) -63: Performance: 47.077 0.510 +63: Performance: 25.682 0.935 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (63 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (100 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -160036,9 +160392,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.044 0.022 199.7 +63: Time: 0.063 0.032 199.7 63: (ns/day) (hour/ns) -63: Performance: 66.927 0.359 +63: Performance: 46.414 0.517 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -160056,9 +160412,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.019 199.6 +63: Time: 0.053 0.026 199.7 63: (ns/day) (hour/ns) -63: Performance: 40.178 0.597 +63: Performance: 29.401 0.816 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -160076,13 +160432,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.019 199.3 +63: Time: 0.050 0.025 198.8 63: (ns/day) (hour/ns) -63: Performance: 39.887 0.602 +63: Performance: 31.220 0.769 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (78 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (107 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -160195,9 +160551,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.040 0.020 199.6 +63: Time: 0.052 0.026 199.8 63: (ns/day) (hour/ns) -63: Performance: 73.999 0.324 +63: Performance: 56.409 0.425 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -160215,9 +160571,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.019 199.5 +63: Time: 0.045 0.023 199.3 63: (ns/day) (hour/ns) -63: Performance: 41.591 0.577 +63: Performance: 34.394 0.698 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -160235,13 +160591,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.085 0.043 199.6 +63: Time: 0.056 0.028 198.6 63: (ns/day) (hour/ns) -63: Performance: 18.225 1.317 +63: Performance: 27.589 0.870 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (97 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (102 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -160341,9 +160697,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.5 +63: Time: 0.054 0.027 199.5 63: (ns/day) (hour/ns) -63: Performance: 86.976 0.276 +63: Performance: 54.024 0.444 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -160360,9 +160716,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.1 +63: Time: 0.054 0.027 198.9 63: (ns/day) (hour/ns) -63: Performance: 50.051 0.480 +63: Performance: 28.444 0.844 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -160379,13 +160735,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.042 0.021 199.6 +63: Time: 0.052 0.026 199.2 63: (ns/day) (hour/ns) -63: Performance: 37.280 0.644 +63: Performance: 30.068 0.798 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (82 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (119 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -160487,9 +160843,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.5 +63: Time: 0.052 0.026 199.3 63: (ns/day) (hour/ns) -63: Performance: 93.400 0.257 +63: Performance: 55.796 0.430 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 @@ -160508,9 +160864,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.3 +63: Time: 0.039 0.020 198.9 63: (ns/day) (hour/ns) -63: Performance: 47.727 0.503 +63: Performance: 39.206 0.612 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 @@ -160529,13 +160885,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.4 +63: Time: 0.038 0.019 199.1 63: (ns/day) (hour/ns) -63: Performance: 49.367 0.486 +63: Performance: 40.895 0.587 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (134 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (181 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -160635,9 +160991,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 199.5 +63: Time: 0.055 0.027 199.4 63: (ns/day) (hour/ns) -63: Performance: 88.730 0.270 +63: Performance: 53.725 0.447 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -160654,9 +161010,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 199.2 +63: Time: 0.048 0.024 199.0 63: (ns/day) (hour/ns) -63: Performance: 49.393 0.486 +63: Performance: 32.472 0.739 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -160673,13 +161029,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 199.5 +63: Time: 0.041 0.021 199.1 63: (ns/day) (hour/ns) -63: Performance: 47.010 0.511 +63: Performance: 37.662 0.637 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (72 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (107 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -160781,9 +161137,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.5 +63: Time: 0.046 0.023 199.6 63: (ns/day) (hour/ns) -63: Performance: 92.128 0.261 +63: Performance: 63.292 0.379 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 @@ -160802,9 +161158,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 199.2 +63: Time: 0.056 0.028 199.3 63: (ns/day) (hour/ns) -63: Performance: 51.360 0.467 +63: Performance: 27.485 0.873 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 @@ -160823,14 +161179,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.015 199.6 +63: Time: 0.030 0.015 199.3 63: (ns/day) (hour/ns) -63: Performance: 50.361 0.477 +63: Performance: 51.594 0.465 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (73 ms) -63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (668 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (102 ms) +63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (965 ms total) 63: 63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -160902,9 +161258,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.013 199.5 +63: Time: 0.028 0.014 199.3 63: (ns/day) (hour/ns) -63: Performance: 115.050 0.209 +63: Performance: 102.987 0.233 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -160921,9 +161277,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.4 +63: Time: 0.022 0.011 199.3 63: (ns/day) (hour/ns) -63: Performance: 59.615 0.403 +63: Performance: 71.879 0.334 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -160940,13 +161296,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.5 +63: Time: 0.023 0.011 199.5 63: (ns/day) (hour/ns) -63: Performance: 67.021 0.358 +63: Performance: 67.795 0.354 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (45 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (47 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -161018,9 +161374,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.3 +63: Time: 0.033 0.017 199.5 63: (ns/day) (hour/ns) -63: Performance: 123.941 0.194 +63: Performance: 87.898 0.273 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -161039,9 +161395,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.3 +63: Time: 0.026 0.013 199.0 63: (ns/day) (hour/ns) -63: Performance: 67.128 0.358 +63: Performance: 58.437 0.411 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -161060,13 +161416,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.014 199.5 +63: Time: 0.023 0.011 199.4 63: (ns/day) (hour/ns) -63: Performance: 53.780 0.446 +63: Performance: 68.365 0.351 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (46 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (53 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -161146,9 +161502,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.025 0.013 199.4 +63: Time: 0.027 0.014 199.5 63: (ns/day) (hour/ns) -63: Performance: 116.314 0.206 +63: Performance: 106.899 0.225 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -161165,9 +161521,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.1 +63: Time: 0.033 0.017 199.1 63: (ns/day) (hour/ns) -63: Performance: 70.517 0.340 +63: Performance: 46.236 0.519 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -161184,13 +161540,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 199.6 +63: Time: 0.027 0.013 198.9 63: (ns/day) (hour/ns) -63: Performance: 46.929 0.511 +63: Performance: 58.052 0.413 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (49 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (55 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -161272,9 +161628,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 199.5 +63: Time: 0.030 0.015 199.1 63: (ns/day) (hour/ns) -63: Performance: 92.381 0.260 +63: Performance: 98.406 0.244 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -161293,9 +161649,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.6 +63: Time: 0.039 0.020 199.4 63: (ns/day) (hour/ns) -63: Performance: 45.303 0.530 +63: Performance: 39.859 0.602 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -161314,13 +161670,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.018 199.4 +63: Time: 0.033 0.017 193.5 63: (ns/day) (hour/ns) -63: Performance: 42.234 0.568 +63: Performance: 45.788 0.524 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (61 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (66 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -161390,9 +161746,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.6 +63: Time: 0.061 0.031 199.8 63: (ns/day) (hour/ns) -63: Performance: 64.412 0.373 +63: Performance: 47.984 0.500 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -161409,9 +161765,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.045 0.022 199.8 +63: Time: 0.050 0.025 199.5 63: (ns/day) (hour/ns) -63: Performance: 34.768 0.690 +63: Performance: 31.204 0.769 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -161428,13 +161784,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.056 0.028 199.7 +63: Time: 0.059 0.030 199.7 63: (ns/day) (hour/ns) -63: Performance: 27.855 0.862 +63: Performance: 26.344 0.911 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (83 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (100 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -161506,9 +161862,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.024 199.6 +63: Time: 0.063 0.032 199.6 63: (ns/day) (hour/ns) -63: Performance: 62.138 0.386 +63: Performance: 46.317 0.518 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -161527,9 +161883,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.045 0.023 199.8 +63: Time: 0.057 0.029 199.6 63: (ns/day) (hour/ns) -63: Performance: 34.457 0.697 +63: Performance: 27.202 0.882 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -161548,13 +161904,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.058 0.029 199.6 +63: Time: 0.033 0.017 199.3 63: (ns/day) (hour/ns) -63: Performance: 26.933 0.891 +63: Performance: 46.915 0.512 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (83 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (114 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -161624,9 +161980,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.024 199.8 +63: Time: 0.051 0.026 199.6 63: (ns/day) (hour/ns) -63: Performance: 62.429 0.384 +63: Performance: 57.588 0.417 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -161643,9 +161999,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.8 +63: Time: 0.046 0.023 199.5 63: (ns/day) (hour/ns) -63: Performance: 33.713 0.712 +63: Performance: 33.892 0.708 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -161662,13 +162018,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.059 0.030 199.6 +63: Time: 0.060 0.030 199.6 63: (ns/day) (hour/ns) -63: Performance: 26.249 0.914 +63: Performance: 25.981 0.924 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (84 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (130 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -161740,9 +162096,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.024 199.6 +63: Time: 0.047 0.023 199.6 63: (ns/day) (hour/ns) -63: Performance: 61.943 0.387 +63: Performance: 62.856 0.382 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -161761,9 +162117,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.8 +63: Time: 0.039 0.020 199.0 63: (ns/day) (hour/ns) -63: Performance: 33.771 0.711 +63: Performance: 39.365 0.610 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -161782,14 +162138,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.056 0.028 199.6 +63: Time: 0.046 0.023 199.2 63: (ns/day) (hour/ns) -63: Performance: 27.526 0.872 +63: Performance: 33.913 0.708 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (84 ms) -63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (539 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (127 ms) +63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (696 ms total) 63: 63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -161872,9 +162228,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.076 0.038 199.8 +63: Time: 0.048 0.024 199.4 63: (ns/day) (hour/ns) -63: Performance: 38.797 0.619 +63: Performance: 61.599 0.390 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -161892,9 +162248,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.4 +63: Time: 0.035 0.018 199.3 63: (ns/day) (hour/ns) -63: Performance: 69.430 0.346 +63: Performance: 44.117 0.544 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -161912,13 +162268,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.453 0.227 200.0 +63: Time: 0.034 0.017 199.6 63: (ns/day) (hour/ns) -63: Performance: 3.429 6.999 +63: Performance: 45.999 0.522 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (283 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (103 ms) 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -161999,9 +162355,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.015 199.4 +63: Time: 0.056 0.028 199.4 63: (ns/day) (hour/ns) -63: Performance: 95.405 0.252 +63: Performance: 52.487 0.457 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -162019,9 +162375,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.5 +63: Time: 0.080 0.040 199.8 63: (ns/day) (hour/ns) -63: Performance: 46.239 0.519 +63: Performance: 19.383 1.238 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -162038,15 +162394,18 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 32 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.015 199.3 +63: Time: 0.098 0.049 199.1 63: (ns/day) (hour/ns) -63: Performance: 52.968 0.453 +63: Performance: 15.749 1.524 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (55 ms) -63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (338 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (217 ms) +63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (320 ms total) 63: 63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -162118,9 +162477,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.4 +63: Time: 0.086 0.043 199.7 63: (ns/day) (hour/ns) -63: Performance: 122.043 0.197 +63: Performance: 34.019 0.705 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -162137,9 +162496,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.4 +63: Time: 0.035 0.018 199.3 63: (ns/day) (hour/ns) -63: Performance: 69.887 0.343 +63: Performance: 44.242 0.542 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -162155,14 +162514,17 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 60 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.022 0.011 199.4 +63: Time: 0.253 0.127 199.9 63: (ns/day) (hour/ns) -63: Performance: 70.819 0.339 +63: Performance: 6.142 3.908 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (42 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (274 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -162232,9 +162594,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 199.1 +63: Time: 0.036 0.018 199.4 63: (ns/day) (hour/ns) -63: Performance: 124.706 0.192 +63: Performance: 80.255 0.299 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -162251,9 +162613,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 199.1 +63: Time: 0.029 0.014 199.5 63: (ns/day) (hour/ns) -63: Performance: 58.846 0.408 +63: Performance: 54.241 0.442 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -162270,13 +162632,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 199.1 +63: Time: 0.036 0.018 199.6 63: (ns/day) (hour/ns) -63: Performance: 63.621 0.377 +63: Performance: 42.769 0.561 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (46 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (166 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -162356,9 +162718,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 198.9 +63: Time: 0.033 0.017 199.6 63: (ns/day) (hour/ns) -63: Performance: 120.519 0.199 +63: Performance: 87.722 0.274 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -162375,9 +162737,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.011 199.2 +63: Time: 0.086 0.043 199.8 63: (ns/day) (hour/ns) -63: Performance: 68.362 0.351 +63: Performance: 18.010 1.333 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -162393,14 +162755,17 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 11 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.014 199.4 +63: Time: 1.655 0.828 200.0 63: (ns/day) (hour/ns) -63: Performance: 56.562 0.424 +63: Performance: 0.939 25.548 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (48 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (944 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -162480,9 +162845,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.016 199.6 +63: Time: 0.043 0.022 199.6 63: (ns/day) (hour/ns) -63: Performance: 89.032 0.270 +63: Performance: 68.134 0.352 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -162499,9 +162864,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.035 0.017 199.6 +63: Time: 0.056 0.028 199.7 63: (ns/day) (hour/ns) -63: Performance: 44.511 0.539 +63: Performance: 27.835 0.862 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -162518,13 +162883,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.7 +63: Time: 0.207 0.104 199.9 63: (ns/day) (hour/ns) -63: Performance: 33.840 0.709 +63: Performance: 7.507 3.197 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (65 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (227 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -162594,9 +162959,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.7 +63: Time: 0.056 0.028 199.7 63: (ns/day) (hour/ns) -63: Performance: 63.456 0.378 +63: Performance: 52.288 0.459 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -162613,9 +162978,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.7 +63: Time: 0.053 0.027 199.8 63: (ns/day) (hour/ns) -63: Performance: 33.529 0.716 +63: Performance: 29.297 0.819 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -162631,14 +162996,17 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 21 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.048 0.024 199.4 +63: Time: 0.077 0.039 199.7 63: (ns/day) (hour/ns) -63: Performance: 32.056 0.749 +63: Performance: 20.122 1.193 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (79 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (151 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -162708,9 +163076,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.7 +63: Time: 0.029 0.014 199.7 63: (ns/day) (hour/ns) -63: Performance: 63.217 0.380 +63: Performance: 101.894 0.236 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -162726,10 +163094,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 49 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.045 0.022 199.7 +63: Time: 0.049 0.025 199.8 63: (ns/day) (hour/ns) -63: Performance: 34.602 0.694 +63: Performance: 31.640 0.759 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -162746,13 +163117,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.061 0.031 199.6 +63: Time: 0.036 0.018 199.6 63: (ns/day) (hour/ns) -63: Performance: 25.375 0.946 +63: Performance: 43.209 0.555 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (85 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (75 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -162824,9 +163195,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.024 199.7 +63: Time: 0.061 0.031 199.8 63: (ns/day) (hour/ns) -63: Performance: 62.107 0.386 +63: Performance: 48.085 0.499 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -162842,10 +163213,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 39 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.045 0.023 199.7 +63: Time: 0.430 0.215 200.0 63: (ns/day) (hour/ns) -63: Performance: 34.436 0.697 +63: Performance: 3.618 6.634 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -162861,15 +163235,18 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 33 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.059 0.030 199.5 +63: Time: 0.173 0.086 199.8 63: (ns/day) (hour/ns) -63: Performance: 26.154 0.918 +63: Performance: 9.007 2.665 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (83 ms) -63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (452 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (344 ms) +63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (2188 ms total) 63: 63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 63: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -162941,9 +163318,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.015 199.6 +63: Time: 0.074 0.037 199.8 63: (ns/day) (hour/ns) -63: Performance: 100.309 0.239 +63: Performance: 39.532 0.607 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -162960,9 +163337,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 199.5 +63: Time: 0.056 0.028 199.7 63: (ns/day) (hour/ns) -63: Performance: 56.338 0.426 +63: Performance: 27.582 0.870 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -162978,15 +163355,18 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 26 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.040 0.020 199.2 +63: Time: 0.404 0.202 199.9 63: (ns/day) (hour/ns) -63: Performance: 38.442 0.624 +63: Performance: 3.843 6.244 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (57 ms) -63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (57 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (292 ms) +63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (292 ms total) 63: 63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -163087,9 +163467,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.036 0.018 199.6 +63: Time: 0.081 0.040 199.7 63: (ns/day) (hour/ns) -63: Performance: 81.327 0.295 +63: Performance: 36.422 0.659 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -163107,9 +163487,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 199.5 +63: Time: 0.042 0.021 199.6 63: (ns/day) (hour/ns) -63: Performance: 44.998 0.533 +63: Performance: 37.011 0.648 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -163127,13 +163507,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.074 0.037 199.7 +63: Time: 0.111 0.056 199.8 63: (ns/day) (hour/ns) -63: Performance: 21.115 1.137 +63: Performance: 13.969 1.718 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (81 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (128 ms) 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -163231,10 +163611,13 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 12 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.065 0.033 199.7 +63: Time: 0.097 0.049 199.8 63: (ns/day) (hour/ns) -63: Performance: 45.065 0.533 +63: Performance: 30.249 0.793 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -163252,9 +163635,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.068 0.034 199.7 +63: Time: 0.225 0.113 199.9 63: (ns/day) (hour/ns) -63: Performance: 22.829 1.051 +63: Performance: 6.910 3.473 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used @@ -163271,19 +163654,22 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 56 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.081 0.041 199.6 +63: Time: 0.197 0.099 199.9 63: (ns/day) (hour/ns) -63: Performance: 19.182 1.251 +63: Performance: 7.875 3.048 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (117 ms) -63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (199 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (406 ms) +63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (535 ms total) 63: 63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -63: Setting the AWH bias MC random seed to -136325121 +63: Setting the AWH bias MC random seed to -613558411 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -163314,7 +163700,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to 1979181055 +63: Setting the AWH bias MC random seed to -398483979 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -163395,9 +163781,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.044 0.022 199.1 +63: Time: 0.088 0.044 199.3 63: (ns/day) (hour/ns) -63: Performance: 65.966 0.364 +63: Performance: 33.304 0.721 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -163414,9 +163800,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.041 0.020 198.8 +63: Time: 0.111 0.056 199.4 63: (ns/day) (hour/ns) -63: Performance: 37.979 0.632 +63: Performance: 13.930 1.723 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -163433,15 +163819,15 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.060 0.030 199.5 +63: Time: 0.047 0.023 199.3 63: (ns/day) (hour/ns) -63: Performance: 25.771 0.931 +63: Performance: 33.146 0.724 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (98 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (245 ms) 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -63: Setting the AWH bias MC random seed to 1822948710 +63: Setting the AWH bias MC random seed to 1911286779 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -163472,7 +163858,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to -1413497281 +63: Setting the AWH bias MC random seed to 2043658233 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -163553,9 +163939,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.050 0.025 199.1 +63: Time: 0.058 0.029 199.3 63: (ns/day) (hour/ns) -63: Performance: 59.041 0.406 +63: Performance: 50.372 0.476 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -163572,9 +163958,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.062 0.031 199.3 +63: Time: 0.130 0.065 199.3 63: (ns/day) (hour/ns) -63: Performance: 25.054 0.958 +63: Performance: 11.912 2.015 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -163591,14 +163977,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.388 0.194 199.9 +63: Time: 0.148 0.074 199.6 63: (ns/day) (hour/ns) -63: Performance: 4.008 5.988 +63: Performance: 10.499 2.286 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (276 ms) -63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (375 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (271 ms) +63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (517 ms total) 63: 63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 63: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -163692,9 +164078,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.041 0.020 199.6 +63: Time: 0.060 0.030 199.8 63: (ns/day) (hour/ns) -63: Performance: 72.147 0.333 +63: Performance: 49.124 0.489 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -163711,9 +164097,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.019 199.5 +63: Time: 0.048 0.024 199.8 63: (ns/day) (hour/ns) -63: Performance: 41.907 0.573 +63: Performance: 32.263 0.744 63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread @@ -163730,14 +164116,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.037 0.019 198.8 +63: Time: 0.061 0.031 199.3 63: (ns/day) (hour/ns) -63: Performance: 41.727 0.575 +63: Performance: 25.333 0.947 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (84 ms) -63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (84 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (169 ms) +63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (169 ms total) 63: 63: [----------] 3 tests from Checking/InitialConstraintsTest 63: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -163769,7 +164155,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -453022849 +63: Setting the LD random seed to -280037443 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -163794,11 +164180,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.018 0.009 199.1 +63: Time: 0.088 0.044 199.7 63: (ns/day) (hour/ns) -63: Performance: 19.405 1.237 +63: Performance: 3.938 6.094 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (13 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (52 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/1 63: Number of degrees of freedom in T-Coupling group rest is 11.00 63: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -163828,7 +164214,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -1343262401 +63: Setting the LD random seed to 1207646135 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -163853,11 +164239,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.016 0.008 199.3 +63: Time: 0.073 0.037 199.7 63: (ns/day) (hour/ns) -63: Performance: 21.514 1.116 +63: Performance: 4.718 5.087 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (11 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (76 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -163893,7 +164279,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -882919710 +63: Setting the LD random seed to -1115685233 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -163918,17 +164304,17 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.015 0.008 199.2 +63: Time: 0.170 0.085 199.8 63: (ns/day) (hour/ns) -63: Performance: 22.321 1.075 +63: Performance: 2.034 11.799 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (11 ms) -63: [----------] 3 tests from Checking/InitialConstraintsTest (35 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (94 ms) +63: [----------] 3 tests from Checking/InitialConstraintsTest (224 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 76 tests from 13 test suites ran. (4928 ms total) +63: [==========] 76 tests from 13 test suites ran. (8495 ms total) 63: [ PASSED ] 76 tests. -63/87 Test #63: MdrunIOTests .............................. Passed 4.94 sec +63/87 Test #63: MdrunIOTests .............................. Passed 8.51 sec test 64 Start 64: MdrunTestsOneRank @@ -163980,7 +164366,7 @@ 64: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 64: starting mdrun 'Channel_coco in octane membrane' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to 1071488755 +64: Setting the LD random seed to 1542962509 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -164022,13 +164408,13 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 34 % of the run time was spent in pair search, +64: NOTE: 24 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.248 0.124 199.9 +64: Time: 0.918 0.459 200.0 64: (ns/day) (hour/ns) -64: Performance: 10.460 2.294 +64: Performance: 2.824 8.498 64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -164054,15 +164440,15 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 23 % of the run time was spent in pair search, +64: NOTE: 21 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.176 0.088 199.9 +64: Time: 0.518 0.259 199.9 64: (ns/day) (hour/ns) -64: Performance: 14.706 1.632 -64: [ OK ] CompelTest.SwapCanRun (404 ms) -64: [----------] 1 test from CompelTest (404 ms total) +64: Performance: 5.007 4.794 +64: [ OK ] CompelTest.SwapCanRun (1738 ms) +64: [----------] 1 test from CompelTest (1738 ms total) 64: 64: [----------] 6 tests from BondedInteractionsTest 64: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -164105,21 +164491,18 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 24 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 186.7 +64: Time: 0.013 0.006 199.2 64: (ns/day) (hour/ns) -64: Performance: 560.972 0.043 -64: Setting the LD random seed to -549925 +64: Performance: 13.375 1.794 +64: Setting the LD random seed to -97255681 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalBondWorks (3 ms) +64: [ OK ] BondedInteractionsTest.NormalBondWorks (78 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -164160,21 +164543,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 17 % of the run time was spent in pair search, +64: NOTE: 41 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 187.6 +64: Time: 0.256 0.128 199.9 64: (ns/day) (hour/ns) -64: Performance: 662.501 0.036 -64: Setting the LD random seed to -847267931 +64: Performance: 0.674 35.596 +64: Setting the LD random seed to -424951888 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedBondWorks (2 ms) +64: [ OK ] BondedInteractionsTest.TabulatedBondWorks (199 ms) 64: [ RUN ] BondedInteractionsTest.NormalAngleWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -164215,21 +164598,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 19 % of the run time was spent in pair search, +64: NOTE: 38 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 184.0 +64: Time: 0.273 0.136 199.9 64: (ns/day) (hour/ns) -64: Performance: 744.123 0.032 -64: Setting the LD random seed to -1096286738 +64: Performance: 0.633 37.889 +64: Setting the LD random seed to -1090527281 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalAngleWorks (2 ms) +64: [ OK ] BondedInteractionsTest.NormalAngleWorks (196 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -164270,21 +164653,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 19 % of the run time was spent in pair search, +64: NOTE: 36 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 186.4 +64: Time: 0.176 0.088 199.9 64: (ns/day) (hour/ns) -64: Performance: 772.682 0.031 -64: Setting the LD random seed to -1614943361 +64: Performance: 0.979 24.512 +64: Setting the LD random seed to 1444805599 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (2 ms) +64: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (147 ms) 64: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -164325,21 +164708,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 19 % of the run time was spent in pair search, +64: NOTE: 45 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 186.0 +64: Time: 0.001 0.000 193.5 64: (ns/day) (hour/ns) -64: Performance: 744.123 0.032 -64: Setting the LD random seed to -202443401 +64: Performance: 278.974 0.086 +64: Setting the LD random seed to -9062721 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalDihedralWorks (2 ms) +64: [ OK ] BondedInteractionsTest.NormalDihedralWorks (16 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -164380,22 +164763,19 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 19 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 186.6 +64: Time: 0.000 0.000 189.5 64: (ns/day) (hour/ns) -64: Performance: 784.389 0.031 -64: Setting the LD random seed to 2146435007 +64: Performance: 371.299 0.065 +64: Setting the LD random seed to -280004113 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (2 ms) -64: [----------] 6 tests from BondedInteractionsTest (16 ms total) +64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (26 ms) +64: [----------] 6 tests from BondedInteractionsTest (666 ms total) 64: 64: [----------] 2 tests from BoxDeformationTest 64: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -164431,26 +164811,26 @@ 64: starting mdrun 'Argon' 64: 0 steps, 0.0 ps. 64: -64: NOTE: 25 % of the run time was spent in pair search, +64: NOTE: 41 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 162.6 +64: Time: 0.000 0.000 172.4 64: (ns/day) (hour/ns) -64: Performance: 1412.818 0.017 +64: Performance: 848.684 0.028 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1142165514 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -411931686 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: -64: Setting gen_seed to -4334227 +64: Setting gen_seed to -2016689153 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (3 ms) +64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (9 ms) 64: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -164479,7 +164859,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 20 steps, 0.0 ps. -64: Setting the LD random seed to -323264531 +64: Setting the LD random seed to 1593292775 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -164498,12 +164878,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.078 0.039 199.7 +64: Time: 0.304 0.152 199.9 64: (ns/day) (hour/ns) -64: Performance: 93.270 0.257 +64: Performance: 23.901 1.004 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (165 ms) -64: [----------] 2 tests from BoxDeformationTest (168 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1083 ms) +64: [----------] 2 tests from BoxDeformationTest (1093 ms total) 64: 64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -164542,7 +164922,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 1022942687 +64: Setting the LD random seed to -285854067 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -164562,10 +164942,14 @@ 64: 64: Writing final coordinates. 64: +64: NOTE: 15 % of the run time was spent in domain decomposition, +64: 4 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.025 0.012 199.1 +64: Time: 0.928 0.464 200.0 64: (ns/day) (hour/ns) -64: Performance: 34.803 0.690 +64: Performance: 0.931 25.778 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -164601,7 +164985,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 784848829 +64: Setting the LD random seed to -67123789 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -164621,10 +165005,14 @@ 64: 64: Writing final coordinates. 64: +64: NOTE: 28 % of the run time was spent in domain decomposition, +64: 0 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.025 0.012 199.3 +64: Time: 0.056 0.028 199.6 64: (ns/day) (hour/ns) -64: Performance: 34.952 0.687 +64: Performance: 15.395 1.559 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -164632,7 +165020,7 @@ 64: 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (346 ms) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (1481 ms) 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -164669,7 +165057,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 1577049567 +64: Setting the LD random seed to -135602 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -164690,9 +165078,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.026 0.013 198.8 +64: Time: 1.529 0.765 200.0 64: (ns/day) (hour/ns) -64: Performance: 33.020 0.727 +64: Performance: 0.565 42.474 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -164730,7 +165118,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -1222639937 +64: Setting the LD random seed to 1026528507 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -164751,17 +165139,17 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.024 0.012 199.0 +64: Time: 0.033 0.017 199.4 64: (ns/day) (hour/ns) -64: Performance: 36.499 0.658 +64: Performance: 25.819 0.930 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (49 ms) -64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (396 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (1098 ms) +64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (2579 ms total) 64: 64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -164793,7 +165181,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -672024107 +64: Setting the LD random seed to -285782053 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -164808,9 +165196,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.038 0.019 199.3 +64: Time: 0.092 0.046 199.7 64: (ns/day) (hour/ns) -64: Performance: 22.437 1.070 +64: Performance: 9.379 2.559 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -164841,7 +165229,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -36783793 +64: Setting the LD random seed to -235276359 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -164856,17 +165244,17 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.037 0.018 199.4 +64: Time: 0.037 0.019 199.3 64: (ns/day) (hour/ns) -64: Performance: 23.461 1.023 +64: Performance: 23.131 1.038 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (46 ms) -64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (46 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (104 ms) +64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (104 ms total) 64: 64: [----------] 12 tests from FreezeWorks/FreezeGroupTest 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -164944,12 +165332,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.027 0.014 199.0 +64: Time: 0.029 0.015 199.4 64: (ns/day) (hour/ns) -64: Performance: 57.059 0.421 +64: Performance: 52.976 0.453 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (21 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (44 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -165024,12 +165412,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.024 0.012 199.1 +64: Time: 0.040 0.020 199.5 64: (ns/day) (hour/ns) -64: Performance: 65.833 0.365 +64: Performance: 38.321 0.626 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (20 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (67 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -165105,12 +165493,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.023 0.012 199.3 +64: Time: 0.037 0.018 199.6 64: (ns/day) (hour/ns) -64: Performance: 66.121 0.363 +64: Performance: 42.489 0.565 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (19 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (41 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -165186,12 +165574,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.023 0.011 199.4 +64: Time: 0.032 0.016 199.5 64: (ns/day) (hour/ns) -64: Performance: 67.861 0.354 +64: Performance: 48.969 0.490 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (18 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (50 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -165266,12 +165654,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.022 0.011 199.4 +64: Time: 0.036 0.018 199.6 64: (ns/day) (hour/ns) -64: Performance: 71.311 0.337 +64: Performance: 43.270 0.555 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (17 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (29 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 64: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 64: Parrinello-Rahman is not implemented in md-vv. @@ -165346,12 +165734,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.023 0.012 199.3 +64: Time: 0.024 0.012 199.4 64: (ns/day) (hour/ns) -64: Performance: 67.407 0.356 +64: Performance: 64.227 0.374 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (20 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (86 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -165422,12 +165810,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.024 0.012 199.4 +64: Time: 0.028 0.014 199.6 64: (ns/day) (hour/ns) -64: Performance: 63.512 0.378 +64: Performance: 55.919 0.429 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (21 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (23 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -165498,12 +165886,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.023 0.012 199.4 +64: Time: 0.032 0.016 199.6 64: (ns/day) (hour/ns) -64: Performance: 66.916 0.359 +64: Performance: 49.024 0.490 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (20 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (41 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -165574,12 +165962,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.024 0.012 199.4 +64: Time: 0.031 0.016 199.5 64: (ns/day) (hour/ns) -64: Performance: 64.470 0.372 +64: Performance: 49.249 0.487 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (36 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (71 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -165650,12 +166038,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.024 0.012 199.1 +64: Time: 0.032 0.016 199.4 64: (ns/day) (hour/ns) -64: Performance: 65.223 0.368 +64: Performance: 49.221 0.488 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (36 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (76 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -165726,13 +166114,13 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.023 0.012 199.1 +64: Time: 0.031 0.016 199.4 64: (ns/day) (hour/ns) -64: Performance: 66.362 0.362 +64: Performance: 49.510 0.485 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (36 ms) -64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (269 ms total) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (73 ms) +64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (605 ms total) 64: 64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -165779,7 +166167,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -575432033 +64: Setting gen_seed to 1929232153 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -165787,12 +166175,15 @@ 64: 64: Writing final coordinates. 64: +64: NOTE: 12 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.023 0.011 199.4 +64: Time: 0.056 0.028 199.6 64: (ns/day) (hour/ns) -64: Performance: 135.514 0.177 +64: Performance: 55.632 0.431 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (14 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (40 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -165836,7 +166227,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -1143474199 +64: Setting gen_seed to 1811525119 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -165844,12 +166235,15 @@ 64: 64: Writing final coordinates. 64: +64: NOTE: 46 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.022 0.011 199.4 +64: Time: 0.070 0.035 199.6 64: (ns/day) (hour/ns) -64: Performance: 141.742 0.169 +64: Performance: 44.401 0.541 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (14 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (119 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -165894,7 +166288,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -132113 +64: Setting gen_seed to -69763595 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -165903,11 +166297,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.022 0.011 199.5 +64: Time: 0.024 0.012 199.5 64: (ns/day) (hour/ns) -64: Performance: 140.967 0.170 +64: Performance: 131.451 0.183 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (14 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (24 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -165951,7 +166345,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -329796 +64: Setting gen_seed to -85987913 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -165960,19 +166354,19 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.022 0.011 199.4 +64: Time: 0.116 0.058 199.8 64: (ns/day) (hour/ns) -64: Performance: 140.318 0.171 +64: Performance: 26.747 0.897 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (14 ms) -64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (58 ms total) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (68 ms) +64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (252 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 28 tests from 7 test suites ran. (1577 ms total) +64: [==========] 28 tests from 7 test suites ran. (7464 ms total) 64: [ PASSED ] 27 tests. 64: [ SKIPPED ] 1 test, listed below: 64: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -64/87 Test #64: MdrunTestsOneRank ......................... Passed 1.59 sec +64/87 Test #64: MdrunTestsOneRank ......................... Passed 7.50 sec test 65 Start 65: MdrunTestsTwoRanks @@ -166024,7 +166418,7 @@ 65: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 65: starting mdrun 'Channel_coco in octane membrane' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -774963209 +65: Setting the LD random seed to -1144165892 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -166069,19 +166463,22 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 0.3%. -65: The balanceable part of the MD step is 24%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.1%. +65: Average load imbalance: 9.1%. +65: The balanceable part of the MD step is 12%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 1.1%. 65: 65: -65: NOTE: 7 % of the run time was spent in domain decomposition, -65: 25 % of the run time was spent in pair search, +65: NOTE: 15 % of the run time was spent in domain decomposition, +65: 16 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 7 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.372 0.093 399.6 +65: Time: 2.049 0.512 399.9 65: (ns/day) (hour/ns) -65: Performance: 13.936 1.722 +65: Performance: 2.529 9.488 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -166107,15 +166504,12 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 17 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.271 0.068 399.5 +65: Time: 3.360 0.840 399.9 65: (ns/day) (hour/ns) -65: Performance: 19.101 1.256 -65: [ OK ] CompelTest.SwapCanRun (371 ms) -65: [----------] 1 test from CompelTest (371 ms total) +65: Performance: 1.543 15.558 +65: [ OK ] CompelTest.SwapCanRun (3264 ms) +65: [----------] 1 test from CompelTest (3264 ms total) 65: 65: [----------] 6 tests from BondedInteractionsTest 65: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -166158,22 +166552,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 24 % of the run time was spent in domain decomposition, -65: 18 % of the run time was spent in pair search, +65: NOTE: 72 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 383.0 +65: Time: 0.490 0.123 398.9 65: (ns/day) (hour/ns) -65: Performance: 290.142 0.083 -65: Setting the LD random seed to -135790900 +65: Performance: 0.703 34.136 +65: Setting the LD random seed to -71934029 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) +65: [ OK ] BondedInteractionsTest.NormalBondWorks (204 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -166214,22 +166608,25 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 26 % of the run time was spent in domain decomposition, -65: 17 % of the run time was spent in pair search, +65: NOTE: 31 % of the run time was spent in domain decomposition, +65: 19 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 10 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 382.6 +65: Time: 0.573 0.143 399.9 65: (ns/day) (hour/ns) -65: Performance: 291.660 0.082 -65: Setting the LD random seed to -1610827651 +65: Performance: 0.603 39.797 +65: Setting the LD random seed to -1686116131 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) +65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (176 ms) 65: [ RUN ] BondedInteractionsTest.NormalAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -166270,25 +166667,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 30 % of the run time was spent in domain decomposition, -65: 11 % of the run time was spent in pair search, +65: NOTE: 83 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 5 % of the run time was spent communicating energies, -65: you might want to increase some nst* mdp options -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 379.7 +65: Time: 0.147 0.037 399.6 65: (ns/day) (hour/ns) -65: Performance: 379.265 0.063 -65: Setting the LD random seed to -587405323 +65: Performance: 2.357 10.183 +65: Setting the LD random seed to 1996320030 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalAngleWorks (3 ms) +65: [ OK ] BondedInteractionsTest.NormalAngleWorks (159 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -166329,22 +166723,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 16 % of the run time was spent in domain decomposition, -65: 7 % of the run time was spent in pair search, +65: NOTE: 31 % of the run time was spent in domain decomposition, +65: 12 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.002 0.000 386.1 +65: Time: 1.177 0.294 400.0 65: (ns/day) (hour/ns) -65: Performance: 222.392 0.108 -65: Setting the LD random seed to -549486753 +65: Performance: 0.294 81.745 +65: Setting the LD random seed to -806354977 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (3 ms) +65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (463 ms) 65: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -166385,22 +166779,18 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 28 % of the run time was spent in domain decomposition, -65: 12 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 380.8 +65: Time: 0.050 0.018 277.3 65: (ns/day) (hour/ns) -65: Performance: 370.161 0.065 -65: Setting the LD random seed to -1610760225 +65: Performance: 4.770 5.031 +65: Setting the LD random seed to 788518975 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms) +65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (67 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -166441,23 +166831,23 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 26 % of the run time was spent in domain decomposition, -65: 11 % of the run time was spent in pair search, +65: NOTE: 60 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 381.4 +65: Time: 0.106 0.027 399.5 65: (ns/day) (hour/ns) -65: Performance: 307.108 0.078 -65: Setting the LD random seed to 192892475 +65: Performance: 3.248 7.390 +65: Setting the LD random seed to -587501583 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (5 ms) -65: [----------] 6 tests from BondedInteractionsTest (24 ms total) +65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (104 ms) +65: [----------] 6 tests from BondedInteractionsTest (1181 ms total) 65: 65: [----------] 2 tests from BoxDeformationTest 65: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -166493,27 +166883,27 @@ 65: starting mdrun 'Argon' 65: 0 steps, 0.0 ps. 65: -65: NOTE: 24 % of the run time was spent in domain decomposition, -65: 19 % of the run time was spent in pair search, +65: NOTE: 42 % of the run time was spent in domain decomposition, +65: 10 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 321.3 +65: Time: 0.001 0.000 315.6 65: (ns/day) (hour/ns) -65: Performance: 695.896 0.034 +65: Performance: 443.831 0.054 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1091188110 +65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -75890715 65: 65: Generated 1 of the 1 non-bonded parameter combinations 65: 65: Excluding 1 bonded neighbours molecule type 'Argon' 65: -65: Setting gen_seed to -545521673 +65: Setting gen_seed to -16937220 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (5 ms) +65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (204 ms) 65: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -166542,7 +166932,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 20 steps, 0.0 ps. -65: Setting the LD random seed to -203456553 +65: Setting the LD random seed to -69210273 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -166563,18 +166953,18 @@ 65: 65: Dynamic load balancing report: 65: DLB got disabled because it was unsuitable to use. -65: Average load imbalance: 6.1%. -65: The balanceable part of the MD step is 47%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 2.9%. +65: Average load imbalance: 25.9%. +65: The balanceable part of the MD step is 15%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 4.0%. 65: 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.121 0.030 399.1 +65: Time: 0.988 0.247 399.9 65: (ns/day) (hour/ns) -65: Performance: 119.244 0.201 +65: Performance: 14.681 1.635 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (150 ms) -65: [----------] 2 tests from BoxDeformationTest (155 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1143 ms) +65: [----------] 2 tests from BoxDeformationTest (1348 ms total) 65: 65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -166613,7 +167003,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -186859593 +65: Setting the LD random seed to -1283494498 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -166633,13 +167023,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 43 % of the run time was spent communicating energies, +65: NOTE: 46 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.057 0.014 394.9 +65: Time: 0.079 0.020 398.0 65: (ns/day) (hour/ns) -65: Performance: 30.104 0.797 +65: Performance: 21.808 1.101 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -166675,7 +167065,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 2143567322 +65: Setting the LD random seed to -5778433 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -166695,13 +167085,14 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 45 % of the run time was spent communicating energies, -65: you might want to increase some nst* mdp options +65: NOTE: 41 % of the run time was spent in domain decomposition, +65: 18 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.049 0.012 398.3 +65: Time: 1.004 0.251 399.9 65: (ns/day) (hour/ns) -65: Performance: 35.359 0.679 +65: Performance: 1.720 13.954 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -166709,7 +167100,7 @@ 65: 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (345 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (1149 ms) 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -166746,7 +167137,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -224526476 +65: Setting the LD random seed to -2041860146 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -166766,13 +167157,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 44 % of the run time was spent communicating energies, +65: NOTE: 24 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.054 0.014 398.5 +65: Time: 2.629 0.657 399.9 65: (ns/day) (hour/ns) -65: Performance: 31.962 0.751 +65: Performance: 0.657 36.527 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -166810,7 +167201,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -278787 +65: Setting the LD random seed to -167784074 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -166830,21 +167221,21 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 43 % of the run time was spent communicating energies, +65: NOTE: 49 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.050 0.013 398.4 +65: Time: 0.414 0.104 399.6 65: (ns/day) (hour/ns) -65: Performance: 34.239 0.701 +65: Performance: 4.170 5.755 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (49 ms) -65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (395 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (981 ms) +65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (2131 ms total) 65: 65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -166876,7 +167267,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 1845206975 +65: Setting the LD random seed to -23628297 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -166890,13 +167281,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 49 % of the run time was spent communicating energies, +65: NOTE: 64 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.074 0.019 398.7 +65: Time: 0.136 0.052 263.2 65: (ns/day) (hour/ns) -65: Performance: 23.252 1.032 +65: Performance: 8.361 2.870 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -166927,7 +167318,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -538249425 +65: Setting the LD random seed to -2360714 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -166945,17 +167336,17 @@ 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.074 0.019 398.3 +65: Time: 0.097 0.024 398.6 65: (ns/day) (hour/ns) -65: Performance: 23.325 1.029 +65: Performance: 17.790 1.349 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (47 ms) -65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (47 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (377 ms) +65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (377 ms total) 65: 65: [----------] 12 tests from FreezeWorks/FreezeGroupTest 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -167035,27 +167426,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 25.4%. -65: The balanceable part of the MD step is 48%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 12.2%. +65: Average load imbalance: 34.3%. +65: The balanceable part of the MD step is 33%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 11.3%. 65: -65: NOTE: 12.2 % of the available CPU time was lost due to load imbalance +65: NOTE: 11.3 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 46 % of the run time was spent communicating energies, +65: NOTE: 47 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.052 0.013 398.8 +65: Time: 0.080 0.020 399.2 65: (ns/day) (hour/ns) -65: Performance: 59.866 0.401 +65: Performance: 39.012 0.615 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (21 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (222 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -167132,27 +167523,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 33.8%. -65: The balanceable part of the MD step is 43%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 14.5%. +65: Average load imbalance: 32.5%. +65: The balanceable part of the MD step is 39%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 12.6%. 65: -65: NOTE: 14.5 % of the available CPU time was lost due to load imbalance +65: NOTE: 12.6 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 46 % of the run time was spent communicating energies, +65: NOTE: 53 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.054 0.014 398.7 +65: Time: 0.144 0.040 359.4 65: (ns/day) (hour/ns) -65: Performance: 57.256 0.419 +65: Performance: 19.412 1.236 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (22 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (172 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -167230,27 +167621,31 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 33.2%. -65: The balanceable part of the MD step is 45%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 14.8%. +65: Average load imbalance: 78.9%. +65: The balanceable part of the MD step is 12%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 9.3%. 65: -65: NOTE: 14.8 % of the available CPU time was lost due to load imbalance +65: NOTE: 9.3 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 46 % of the run time was spent communicating energies, +65: NOTE: 40 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 8 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.050 0.013 398.8 +65: Time: 0.768 0.192 399.8 65: (ns/day) (hour/ns) -65: Performance: 61.965 0.387 +65: Performance: 4.047 5.931 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (20 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (332 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -167328,27 +167723,22 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 25.3%. -65: The balanceable part of the MD step is 50%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 12.6%. +65: Average load imbalance: 9.9%. +65: The balanceable part of the MD step is 7%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.7%. 65: -65: NOTE: 12.6 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -65: You can also consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 46 % of the run time was spent communicating energies, -65: you might want to increase some nst* mdp options +65: NOTE: 41 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.058 0.015 398.4 +65: Time: 0.920 0.230 399.9 65: (ns/day) (hour/ns) -65: Performance: 53.193 0.451 +65: Performance: 3.381 7.099 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (22 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (339 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -167425,27 +167815,31 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 26.2%. +65: Average load imbalance: 25.9%. 65: The balanceable part of the MD step is 49%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 12.7%. +65: Part of the total run time spent waiting due to load imbalance: 12.8%. 65: -65: NOTE: 12.7 % of the available CPU time was lost due to load imbalance +65: NOTE: 12.8 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 47 % of the run time was spent communicating energies, +65: NOTE: 19 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 14 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.050 0.013 398.8 +65: Time: 2.224 0.564 394.3 65: (ns/day) (hour/ns) -65: Performance: 61.432 0.391 +65: Performance: 1.379 17.406 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (20 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (736 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 65: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 65: Parrinello-Rahman is not implemented in md-vv. @@ -167519,16 +167913,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 46 % of the run time was spent communicating energies, +65: NOTE: 48 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.052 0.013 398.7 +65: Time: 0.078 0.020 395.0 65: (ns/day) (hour/ns) -65: Performance: 59.376 0.404 +65: Performance: 39.412 0.609 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (23 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (128 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -167598,16 +167992,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 46 % of the run time was spent communicating energies, +65: NOTE: 9 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.056 0.014 398.6 +65: Time: 1.656 0.420 394.3 65: (ns/day) (hour/ns) -65: Performance: 55.586 0.432 +65: Performance: 1.852 12.962 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (24 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (595 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -167677,16 +168071,20 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 47 % of the run time was spent communicating energies, +65: NOTE: 39 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 17 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.054 0.013 399.1 +65: Time: 0.600 0.150 399.8 65: (ns/day) (hour/ns) -65: Performance: 57.673 0.416 +65: Performance: 5.181 4.632 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (23 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (832 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -167756,16 +168154,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 47 % of the run time was spent communicating energies, +65: NOTE: 10 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.052 0.013 398.8 +65: Time: 1.825 0.466 391.6 65: (ns/day) (hour/ns) -65: Performance: 59.395 0.404 +65: Performance: 1.669 14.380 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (38 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (680 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -167835,16 +168233,20 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 47 % of the run time was spent communicating energies, +65: NOTE: 16 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 16 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.056 0.014 398.3 +65: Time: 1.311 0.352 372.5 65: (ns/day) (hour/ns) -65: Performance: 55.109 0.436 +65: Performance: 2.209 10.867 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (39 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (733 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -167914,17 +168316,17 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 46 % of the run time was spent communicating energies, +65: NOTE: 6 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.051 0.013 398.8 +65: Time: 1.811 0.453 400.0 65: (ns/day) (hour/ns) -65: Performance: 60.828 0.395 +65: Performance: 1.718 13.972 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (39 ms) -65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (296 ms total) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (769 ms) +65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (5552 ms total) 65: 65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -167971,7 +168373,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -553910608 +65: Setting gen_seed to -268452105 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -167982,20 +168384,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 4.4%. -65: The balanceable part of the MD step is 52%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 2.2%. +65: Average load imbalance: 2.3%. +65: The balanceable part of the MD step is 38%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.9%. 65: 65: -65: NOTE: 48 % of the run time was spent communicating energies, +65: NOTE: 70 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.051 0.013 398.9 +65: Time: 0.114 0.043 264.4 65: (ns/day) (hour/ns) -65: Performance: 121.832 0.197 +65: Performance: 35.917 0.668 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (16 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (61 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -168039,7 +168441,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -403180649 +65: Setting gen_seed to -436340997 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -168050,20 +168452,30 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 1.6%. -65: The balanceable part of the MD step is 48%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.7%. +65: Average load imbalance: 16.8%. +65: The balanceable part of the MD step is 44%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 7.4%. +65: +65: NOTE: 7.4 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: +65: NOTE: 16 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 48 % of the run time was spent communicating energies, +65: NOTE: 12 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.049 0.012 398.5 +65: Time: 0.784 0.196 399.8 65: (ns/day) (hour/ns) -65: Performance: 126.857 0.189 +65: Performance: 7.935 3.024 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (16 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (244 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -168108,7 +168520,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -411610777 +65: Setting gen_seed to -277062792 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -168119,20 +168531,30 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 9.2%. -65: The balanceable part of the MD step is 52%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 4.8%. +65: Average load imbalance: 14.2%. +65: The balanceable part of the MD step is 41%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 5.9%. 65: +65: NOTE: 5.9 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 48 % of the run time was spent communicating energies, +65: NOTE: 13 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 22 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.050 0.012 398.8 +65: Time: 0.624 0.156 399.8 65: (ns/day) (hour/ns) -65: Performance: 124.988 0.192 +65: Performance: 9.968 2.408 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (16 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (214 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -168176,7 +168598,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -422054276 +65: Setting gen_seed to -2170903 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -168187,28 +168609,38 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 0.1%. -65: The balanceable part of the MD step is 56%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.1%. +65: Average load imbalance: 27.1%. +65: The balanceable part of the MD step is 53%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 14.2%. 65: +65: NOTE: 14.2 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 48 % of the run time was spent communicating energies, +65: NOTE: 17 % of the run time was spent in domain decomposition, +65: 0 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: +65: NOTE: 14 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.051 0.013 398.9 +65: Time: 0.463 0.116 399.8 65: (ns/day) (hour/ns) -65: Performance: 122.317 0.196 +65: Performance: 13.419 1.789 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (16 ms) -65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (65 ms total) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (142 ms) +65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (664 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 28 tests from 7 test suites ran. (1554 ms total) +65: [==========] 28 tests from 7 test suites ran. (14837 ms total) 65: [ PASSED ] 27 tests. 65: [ SKIPPED ] 1 test, listed below: 65: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -65/87 Test #65: MdrunTestsTwoRanks ........................ Passed 1.57 sec +65/87 Test #65: MdrunTestsTwoRanks ........................ Passed 14.86 sec test 66 Start 66: MdrunSingleRankAlgorithmsTests @@ -168251,7 +168683,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Alanine dipeptide in vacuo' 66: 200 steps, 0.4 ps. -66: Setting the LD random seed to 2006433646 +66: Setting the LD random seed to -71835665 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -168284,11 +168716,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.038 0.019 199.6 +66: Time: 0.038 0.019 199.4 66: (ns/day) (hour/ns) -66: Performance: 1837.097 0.013 -66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (40 ms) -66: [----------] 1 test from DispersionCorrectionTest (40 ms total) +66: Performance: 1830.679 0.013 +66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (47 ms) +66: [----------] 1 test from DispersionCorrectionTest (47 ms total) 66: 66: [----------] 1 test from OriresTest 66: [ RUN ] OriresTest.OriresCanRun @@ -168318,7 +168750,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 66: 10 steps, 0.0 ps. -66: Setting the LD random seed to -542643235 +66: Setting the LD random seed to 1920708543 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -168345,11 +168777,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.318 0.159 199.9 +66: Time: 0.032 0.016 199.3 66: (ns/day) (hour/ns) -66: Performance: 11.932 2.011 -66: [ OK ] OriresTest.OriresCanRun (440 ms) -66: [----------] 1 test from OriresTest (440 ms total) +66: Performance: 118.433 0.203 +66: [ OK ] OriresTest.OriresCanRun (366 ms) +66: [----------] 1 test from OriresTest (366 ms total) 66: 66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -168382,7 +168814,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to -169345282 +66: Setting the LD random seed to 536510175 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -168401,13 +168833,13 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.043 0.022 199.4 +66: Time: 0.042 0.021 199.5 66: (ns/day) (hour/ns) -66: Performance: 210.399 0.114 +66: Performance: 215.387 0.111 66: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as double precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (double precision) 66: -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (543 ms) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (589 ms) 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 66: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 66: The supported numbers are > 1. @@ -168452,7 +168884,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to -1514280145 +66: Setting the LD random seed to -1216614942 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -168469,18 +168901,18 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.033 0.017 199.4 +66: Time: 0.031 0.016 198.8 66: (ns/day) (hour/ns) -66: Performance: 270.304 0.089 +66: Performance: 292.617 0.082 66: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as double precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (204 ms) -66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (748 ms total) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (224 ms) +66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (814 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 5 tests from 3 test suites ran. (1297 ms total) +66: [==========] 5 tests from 3 test suites ran. (1336 ms total) 66: [ PASSED ] 5 tests. -66/87 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 1.31 sec +66/87 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 1.35 sec test 67 Start 67: Minimize1RankTests @@ -168552,7 +168984,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (112 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (382 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -168618,7 +169050,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (102 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (335 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -168684,7 +169116,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (36 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (54 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -168757,7 +169189,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (36 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (50 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -168839,7 +169271,7 @@ 67: Converted 15 Constraints with virtual sites to connections, 7 left 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (7 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (15 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -168928,8 +169360,8 @@ 67: Converted 15 Constraints with virtual sites to connections, 7 left 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (7 ms) -67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (302 ms total) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (14 ms) +67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (854 ms total) 67: 67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -168982,7 +169414,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (16 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -169036,7 +169468,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (15 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -169100,7 +169532,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (16 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -169164,7 +169596,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (36 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (102 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -169231,7 +169663,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (36 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (80 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -169313,13 +169745,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (36 ms) -67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (119 ms total) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (64 ms) +67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (296 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 12 tests from 2 test suites ran. (480 ms total) +67: [==========] 12 tests from 2 test suites ran. (1229 ms total) 67: [ PASSED ] 12 tests. -67/87 Test #67: Minimize1RankTests ........................ Passed 0.49 sec +67/87 Test #67: Minimize1RankTests ........................ Passed 1.26 sec test 68 Start 68: Minimize2RankTests @@ -169391,7 +169823,7 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (114 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (1470 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -169457,7 +169889,7 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (104 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (814 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -169523,7 +169955,7 @@ 68: turning H bonds into constraints... 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (39 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (329 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -169596,7 +170028,7 @@ 68: turning H bonds into constraints... 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (37 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (132 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -169678,7 +170110,7 @@ 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (7 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (1095 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -169767,8 +170199,8 @@ 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (8 ms) -68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (312 ms total) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (35 ms) +68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (3880 ms total) 68: 68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -169821,7 +170253,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (49 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -169875,7 +170307,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (27 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -169910,7 +170342,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (7 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -169974,7 +170406,7 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (37 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (89 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -170041,7 +170473,7 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (37 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (245 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -170086,13 +170518,13 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (33 ms) -68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (118 ms total) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (53 ms) +68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (474 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 12 tests from 2 test suites ran. (495 ms total) +68: [==========] 12 tests from 2 test suites ran. (4423 ms total) 68: [ PASSED ] 12 tests. -68/87 Test #68: Minimize2RankTests ........................ Passed 0.51 sec +68/87 Test #68: Minimize2RankTests ........................ Passed 4.46 sec test 69 Start 69: MdrunNonIntegratorTests @@ -170113,9 +170545,9 @@ 69: 69: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 69: total useful -69: Ewald all geom. 4xM 15.995 15.9951 0.0662 0.0394 -69: [ OK ] NonbondedBenchTest.BasicEndToEndTest (22 ms) -69: [----------] 1 test from NonbondedBenchTest (22 ms total) +69: Ewald all geom. 4xM 20.363 20.3627 0.0520 0.0309 +69: [ OK ] NonbondedBenchTest.BasicEndToEndTest (32 ms) +69: [----------] 1 test from NonbondedBenchTest (33 ms total) 69: 69: [----------] 5 tests from NormalModesWorks/NormalModesTest 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/0 @@ -170190,7 +170622,7 @@ 69: Full matrix storage format, nrow=18, ncols=18 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (7 ms) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (42 ms) 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: @@ -170272,7 +170704,7 @@ 69: Full matrix storage format, nrow=768, ncols=768 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (639 ms) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (1288 ms) 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: @@ -170345,7 +170777,7 @@ 69: Full matrix storage format, nrow=18, ncols=18 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (112 ms) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (410 ms) 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: @@ -170423,7 +170855,7 @@ 69: Full matrix storage format, nrow=9, ncols=9 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (102 ms) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (435 ms) 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]: @@ -170492,8 +170924,8 @@ 69: Full matrix storage format, nrow=18, ncols=18 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (5 ms) -69: [----------] 5 tests from NormalModesWorks/NormalModesTest (866 ms total) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (41 ms) +69: [----------] 5 tests from NormalModesWorks/NormalModesTest (2219 ms total) 69: 69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -170545,9 +170977,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.036 0.018 199.4 +69: Time: 0.027 0.013 199.2 69: (ns/day) (hour/ns) -69: Performance: 80.389 0.299 +69: Performance: 110.013 0.218 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -170568,14 +171000,14 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 195.0 +69: Time: 0.001 0.000 192.7 69: (ns/day) (hour/ns) -69: Performance: 3451.313 0.007 +69: Performance: 4338.446 0.006 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (24 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (20 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -170625,9 +171057,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.5 +69: Time: 0.054 0.027 199.7 69: (ns/day) (hour/ns) -69: Performance: 86.039 0.279 +69: Performance: 54.744 0.438 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -170643,18 +171075,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 28 % of the run time was spent in pair search, +69: NOTE: 13 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 193.2 +69: Time: 0.001 0.001 193.9 69: (ns/day) (hour/ns) -69: Performance: 4037.086 0.006 +69: Performance: 2849.488 0.008 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (23 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (33 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -170702,7 +171134,7 @@ 69: Core t (s) Wall t (s) (%) 69: Time: 0.024 0.012 199.4 69: (ns/day) (hour/ns) -69: Performance: 124.170 0.193 +69: Performance: 121.396 0.198 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746 @@ -170719,18 +171151,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 28 % of the run time was spent in pair search, +69: NOTE: 31 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) 69: Time: 0.001 0.000 194.4 69: (ns/day) (hour/ns) -69: Performance: 3439.751 0.007 +69: Performance: 3149.588 0.008 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (17 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (19 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -170776,9 +171208,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.025 0.012 199.5 +69: Time: 0.024 0.012 199.5 69: (ns/day) (hour/ns) -69: Performance: 118.348 0.203 +69: Performance: 123.131 0.195 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -170795,13 +171227,13 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 29 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 194.3 +69: Time: 0.001 0.000 192.3 69: (ns/day) (hour/ns) -69: Performance: 3745.042 0.006 +69: Performance: 4477.176 0.005 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -170865,9 +171297,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.025 0.013 199.3 +69: Time: 0.037 0.018 199.4 69: (ns/day) (hour/ns) -69: Performance: 115.899 0.207 +69: Performance: 79.464 0.302 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -170883,18 +171315,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 30 % of the run time was spent in pair search, +69: NOTE: 14 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 194.5 +69: Time: 0.001 0.001 194.0 69: (ns/day) (hour/ns) -69: Performance: 3835.986 0.006 +69: Performance: 2448.567 0.010 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (124 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (402 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -170953,9 +171385,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.7 +69: Time: 0.068 0.034 199.7 69: (ns/day) (hour/ns) -69: Performance: 85.108 0.282 +69: Performance: 43.299 0.554 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -170971,18 +171403,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 31 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 194.0 +69: Time: 0.001 0.001 194.0 69: (ns/day) (hour/ns) -69: Performance: 3628.147 0.007 +69: Performance: 2395.254 0.010 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (137 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (435 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -171036,10 +171468,13 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 35 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.026 0.013 199.4 +69: Time: 0.203 0.102 199.9 69: (ns/day) (hour/ns) -69: Performance: 111.300 0.216 +69: Performance: 14.467 1.659 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.736 to 0.834 @@ -171056,18 +171491,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 31 % of the run time was spent in pair search, +69: NOTE: 48 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 194.4 +69: Time: 0.034 0.017 199.6 69: (ns/day) (hour/ns) -69: Performance: 3330.051 0.007 +69: Performance: 87.327 0.275 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (129 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (553 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -171121,10 +171556,13 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 34 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.031 0.016 199.7 +69: Time: 0.210 0.105 199.9 69: (ns/day) (hour/ns) -69: Performance: 93.992 0.255 +69: Performance: 13.991 1.715 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -171141,18 +171579,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 31 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 194.5 +69: Time: 0.001 0.001 194.7 69: (ns/day) (hour/ns) -69: Performance: 3798.147 0.006 +69: Performance: 2377.690 0.010 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (146 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (638 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -171236,9 +171674,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.028 0.014 199.5 +69: Time: 0.127 0.064 199.8 69: (ns/day) (hour/ns) -69: Performance: 102.987 0.233 +69: Performance: 23.056 1.041 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -171256,18 +171694,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 25 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 195.6 +69: Time: 0.002 0.001 195.2 69: (ns/day) (hour/ns) -69: Performance: 2400.855 0.010 +69: Performance: 1775.387 0.014 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (25 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (91 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -171351,9 +171789,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.029 0.014 199.5 +69: Time: 0.062 0.031 199.6 69: (ns/day) (hour/ns) -69: Performance: 102.557 0.234 +69: Performance: 46.948 0.511 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -171371,18 +171809,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 22 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 195.8 +69: Time: 0.002 0.001 195.2 69: (ns/day) (hour/ns) -69: Performance: 2117.043 0.011 +69: Performance: 1606.832 0.015 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (25 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (72 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -171461,9 +171899,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.029 0.015 199.5 +69: Time: 0.161 0.081 199.8 69: (ns/day) (hour/ns) -69: Performance: 100.319 0.239 +69: Performance: 18.240 1.316 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871 @@ -171482,18 +171920,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 26 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 194.3 +69: Time: 0.011 0.005 199.1 69: (ns/day) (hour/ns) -69: Performance: 2117.043 0.011 +69: Performance: 271.883 0.088 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (79 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (341 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -171572,9 +172007,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.030 0.015 199.6 +69: Time: 0.107 0.054 199.8 69: (ns/day) (hour/ns) -69: Performance: 97.364 0.246 +69: Performance: 27.438 0.875 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814 @@ -171593,19 +172028,19 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 25 % of the run time was spent in pair search, +69: NOTE: 85 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 194.9 +69: Time: 0.010 0.005 199.2 69: (ns/day) (hour/ns) -69: Performance: 2260.768 0.011 +69: Performance: 298.898 0.080 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (46 ms) -69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (799 ms total) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (141 ms) +69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2772 ms total) 69: 69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -171673,9 +172108,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.5 +69: Time: 0.066 0.033 199.5 69: (ns/day) (hour/ns) -69: Performance: 86.874 0.276 +69: Performance: 44.336 0.541 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -171691,18 +172126,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 187.5 +69: Time: 0.002 0.001 184.0 69: (ns/day) (hour/ns) -69: Performance: 1944.632 0.012 +69: Performance: 1744.222 0.014 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (27 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (68 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -171768,9 +172203,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.032 0.016 199.5 +69: Time: 0.074 0.037 199.6 69: (ns/day) (hour/ns) -69: Performance: 90.746 0.264 +69: Performance: 39.637 0.605 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -171786,18 +172221,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 187.6 +69: Time: 0.002 0.001 185.9 69: (ns/day) (hour/ns) -69: Performance: 1941.568 0.012 +69: Performance: 1508.101 0.016 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (25 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (108 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -171863,9 +172298,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.033 0.016 199.5 +69: Time: 0.047 0.023 199.5 69: (ns/day) (hour/ns) -69: Performance: 89.484 0.268 +69: Performance: 62.722 0.383 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -171881,18 +172316,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 25 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 186.8 +69: Time: 0.001 0.001 182.6 69: (ns/day) (hour/ns) -69: Performance: 1977.084 0.012 +69: Performance: 2346.893 0.010 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (26 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (40 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -171958,9 +172393,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.5 +69: Time: 0.038 0.019 199.3 69: (ns/day) (hour/ns) -69: Performance: 87.194 0.275 +69: Performance: 76.278 0.315 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -171976,18 +172411,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 25 % of the run time was spent in pair search, +69: NOTE: 90 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 187.8 +69: Time: 0.018 0.009 198.1 69: (ns/day) (hour/ns) -69: Performance: 1940.956 0.012 +69: Performance: 160.813 0.149 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (26 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (44 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -172053,9 +172488,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.033 0.016 199.5 +69: Time: 0.038 0.019 199.2 69: (ns/day) (hour/ns) -69: Performance: 89.848 0.267 +69: Performance: 77.630 0.309 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -172071,18 +172506,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 13 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 188.8 +69: Time: 0.002 0.001 184.5 69: (ns/day) (hour/ns) -69: Performance: 1842.834 0.013 +69: Performance: 1671.349 0.014 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (25 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (36 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -172148,9 +172583,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.035 0.018 199.4 +69: Time: 0.045 0.023 199.4 69: (ns/day) (hour/ns) -69: Performance: 83.569 0.287 +69: Performance: 64.466 0.372 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -172166,18 +172601,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 25 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 187.8 +69: Time: 0.001 0.001 185.9 69: (ns/day) (hour/ns) -69: Performance: 1879.376 0.013 +69: Performance: 1877.085 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (27 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (40 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -172243,9 +172678,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.5 +69: Time: 0.076 0.038 199.6 69: (ns/day) (hour/ns) -69: Performance: 85.767 0.280 +69: Performance: 38.404 0.625 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -172261,18 +172696,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 14 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 188.0 +69: Time: 0.001 0.001 182.5 69: (ns/day) (hour/ns) -69: Performance: 1858.399 0.013 +69: Performance: 1866.847 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (27 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (61 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -172338,9 +172773,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.033 0.017 199.5 +69: Time: 0.108 0.054 199.7 69: (ns/day) (hour/ns) -69: Performance: 87.559 0.274 +69: Performance: 27.245 0.881 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -172356,18 +172791,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 187.9 +69: Time: 0.002 0.001 182.8 69: (ns/day) (hour/ns) -69: Performance: 1878.230 0.013 +69: Performance: 1699.474 0.014 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (26 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (92 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -172433,9 +172868,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.032 0.016 199.4 +69: Time: 0.049 0.025 199.4 69: (ns/day) (hour/ns) -69: Performance: 91.389 0.263 +69: Performance: 59.431 0.404 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -172451,18 +172886,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 22 % of the run time was spent in pair search, +69: NOTE: 13 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 189.4 +69: Time: 0.002 0.001 183.1 69: (ns/day) (hour/ns) -69: Performance: 1651.191 0.015 +69: Performance: 1482.337 0.016 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (26 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (74 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -172528,9 +172963,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.031 0.016 199.4 +69: Time: 0.059 0.030 199.4 69: (ns/day) (hour/ns) -69: Performance: 93.922 0.256 +69: Performance: 49.253 0.487 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -172546,18 +172981,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 187.3 +69: Time: 0.002 0.001 185.3 69: (ns/day) (hour/ns) -69: Performance: 1991.142 0.012 +69: Performance: 1404.284 0.017 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (25 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (89 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -172623,9 +173058,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.033 0.016 199.5 +69: Time: 0.068 0.034 199.5 69: (ns/day) (hour/ns) -69: Performance: 89.590 0.268 +69: Performance: 42.824 0.560 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -172641,18 +173076,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 25 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 187.8 +69: Time: 0.011 0.006 195.9 69: (ns/day) (hour/ns) -69: Performance: 1994.365 0.012 +69: Performance: 258.859 0.093 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (26 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (149 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -172718,9 +173150,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.041 0.021 199.7 +69: Time: 0.053 0.026 199.8 69: (ns/day) (hour/ns) -69: Performance: 71.574 0.335 +69: Performance: 55.867 0.430 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -172736,18 +173168,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 185.7 +69: Time: 0.001 0.001 185.3 69: (ns/day) (hour/ns) -69: Performance: 1935.468 0.012 +69: Performance: 1934.252 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (30 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (74 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -172812,10 +173244,13 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 39 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.041 0.021 199.8 +69: Time: 0.119 0.060 199.9 69: (ns/day) (hour/ns) -69: Performance: 71.357 0.336 +69: Performance: 24.583 0.976 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -172831,18 +173266,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 25 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 187.3 +69: Time: 0.002 0.001 182.0 69: (ns/day) (hour/ns) -69: Performance: 2041.960 0.012 +69: Performance: 1537.074 0.016 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (30 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (103 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -172908,9 +173343,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.039 0.020 199.7 +69: Time: 0.055 0.027 199.7 69: (ns/day) (hour/ns) -69: Performance: 74.507 0.322 +69: Performance: 53.792 0.446 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -172926,18 +173361,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 187.0 +69: Time: 0.010 0.005 197.5 69: (ns/day) (hour/ns) -69: Performance: 1955.744 0.012 +69: Performance: 300.840 0.080 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (29 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (49 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -173002,10 +173434,13 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 46 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.039 0.020 199.7 +69: Time: 0.133 0.067 199.9 69: (ns/day) (hour/ns) -69: Performance: 75.024 0.320 +69: Performance: 22.007 1.091 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -173021,18 +173456,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 23 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 187.3 +69: Time: 0.002 0.001 184.2 69: (ns/day) (hour/ns) -69: Performance: 1923.983 0.012 +69: Performance: 1629.787 0.015 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (29 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (81 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -173097,10 +173532,13 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 50 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.041 0.020 199.6 +69: Time: 0.176 0.088 199.9 69: (ns/day) (hour/ns) -69: Performance: 72.220 0.332 +69: Performance: 16.714 1.436 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -173116,18 +173554,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 22 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 184.8 +69: Time: 0.002 0.001 184.6 69: (ns/day) (hour/ns) -69: Performance: 1764.202 0.014 +69: Performance: 1780.518 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (30 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (100 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -173193,9 +173631,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.039 0.019 199.6 +69: Time: 0.051 0.026 199.8 69: (ns/day) (hour/ns) -69: Performance: 75.462 0.318 +69: Performance: 57.575 0.417 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -173211,18 +173649,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 23 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 185.1 +69: Time: 0.002 0.001 184.3 69: (ns/day) (hour/ns) -69: Performance: 1871.952 0.013 +69: Performance: 1591.473 0.015 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (30 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (50 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -173287,10 +173725,13 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 25 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.040 0.020 199.7 +69: Time: 0.380 0.190 200.0 69: (ns/day) (hour/ns) -69: Performance: 73.700 0.326 +69: Performance: 7.719 3.109 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -173306,18 +173747,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 23 % of the run time was spent in pair search, +69: NOTE: 14 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 185.4 +69: Time: 0.003 0.001 189.3 69: (ns/day) (hour/ns) -69: Performance: 1860.083 0.013 +69: Performance: 1078.158 0.022 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (30 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (233 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -173383,9 +173824,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.038 0.019 199.5 +69: Time: 0.072 0.036 199.8 69: (ns/day) (hour/ns) -69: Performance: 77.251 0.311 +69: Performance: 40.488 0.593 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -173401,18 +173842,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 185.2 +69: Time: 0.002 0.001 184.9 69: (ns/day) (hour/ns) -69: Performance: 1944.632 0.012 +69: Performance: 1670.443 0.014 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (29 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (68 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -173478,9 +173919,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.050 0.025 199.7 +69: Time: 0.059 0.029 199.7 69: (ns/day) (hour/ns) -69: Performance: 58.766 0.408 +69: Performance: 49.948 0.480 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -173496,18 +173937,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 185.5 +69: Time: 0.002 0.001 184.7 69: (ns/day) (hour/ns) -69: Performance: 1827.527 0.013 +69: Performance: 1640.637 0.015 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (35 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (52 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -173572,10 +174013,13 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 11 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.040 0.020 199.6 +69: Time: 0.078 0.039 199.8 69: (ns/day) (hour/ns) -69: Performance: 73.209 0.328 +69: Performance: 37.763 0.636 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -173591,18 +174035,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 25 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 184.3 +69: Time: 0.002 0.001 181.1 69: (ns/day) (hour/ns) -69: Performance: 1857.839 0.013 +69: Performance: 1480.200 0.016 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (30 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (67 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -173667,10 +174111,13 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 54 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.041 0.021 199.5 +69: Time: 0.142 0.071 199.9 69: (ns/day) (hour/ns) -69: Performance: 71.413 0.336 +69: Performance: 20.625 1.164 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used @@ -173686,18 +174133,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 21 % of the run time was spent in pair search, +69: NOTE: 25 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 185.1 +69: Time: 0.002 0.001 183.9 69: (ns/day) (hour/ns) -69: Performance: 1295.059 0.019 +69: Performance: 1355.466 0.018 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (32 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (87 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -173758,9 +174205,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.5 +69: Time: 0.039 0.019 199.4 69: (ns/day) (hour/ns) -69: Performance: 85.162 0.282 +69: Performance: 75.522 0.318 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -173777,18 +174224,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 22 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 186.9 +69: Time: 0.002 0.001 183.3 69: (ns/day) (hour/ns) -69: Performance: 1664.126 0.014 +69: Performance: 1605.157 0.015 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (37 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (40 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -173849,9 +174296,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.039 0.019 199.6 +69: Time: 0.037 0.019 199.3 69: (ns/day) (hour/ns) -69: Performance: 75.573 0.318 +69: Performance: 78.529 0.306 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -173868,18 +174315,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 21 % of the run time was spent in pair search, +69: NOTE: 11 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.9 +69: Time: 0.002 0.001 184.1 69: (ns/day) (hour/ns) -69: Performance: 1693.401 0.014 +69: Performance: 1369.021 0.018 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (36 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (53 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -173940,9 +174387,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.6 +69: Time: 0.061 0.030 199.3 69: (ns/day) (hour/ns) -69: Performance: 86.475 0.278 +69: Performance: 48.161 0.498 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -173959,18 +174406,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 187.9 +69: Time: 0.002 0.001 184.0 69: (ns/day) (hour/ns) -69: Performance: 1860.644 0.013 +69: Performance: 1485.913 0.016 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (33 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (56 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -174031,9 +174478,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 199.4 +69: Time: 0.034 0.017 199.5 69: (ns/day) (hour/ns) -69: Performance: 86.519 0.277 +69: Performance: 86.823 0.276 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -174050,18 +174497,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 22 % of the run time was spent in pair search, +69: NOTE: 14 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 185.3 +69: Time: 0.001 0.001 183.3 69: (ns/day) (hour/ns) -69: Performance: 1692.471 0.014 +69: Performance: 2296.159 0.010 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (33 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (34 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -174122,9 +174569,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.033 0.016 199.3 +69: Time: 0.038 0.019 199.6 69: (ns/day) (hour/ns) -69: Performance: 89.696 0.268 +69: Performance: 76.214 0.315 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -174141,18 +174588,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 12 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 187.7 +69: Time: 0.002 0.001 183.5 69: (ns/day) (hour/ns) -69: Performance: 1911.447 0.013 +69: Performance: 1677.722 0.014 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (32 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (43 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -174213,9 +174660,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.032 0.016 199.3 +69: Time: 0.048 0.024 199.4 69: (ns/day) (hour/ns) -69: Performance: 90.359 0.266 +69: Performance: 60.825 0.395 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -174232,18 +174679,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 23 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 188.2 +69: Time: 0.002 0.001 182.2 69: (ns/day) (hour/ns) -69: Performance: 1639.764 0.015 +69: Performance: 1176.584 0.020 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (39 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (59 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -174304,9 +174751,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.032 0.016 199.3 +69: Time: 0.068 0.034 199.6 69: (ns/day) (hour/ns) -69: Performance: 91.547 0.262 +69: Performance: 43.094 0.557 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -174323,18 +174770,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 186.9 +69: Time: 0.002 0.001 184.0 69: (ns/day) (hour/ns) -69: Performance: 1837.338 0.013 +69: Performance: 1223.311 0.020 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (32 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (62 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -174395,9 +174842,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.041 0.021 199.7 +69: Time: 0.034 0.017 199.2 69: (ns/day) (hour/ns) -69: Performance: 71.336 0.336 +69: Performance: 86.507 0.277 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -174414,18 +174861,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.3 +69: Time: 0.002 0.001 183.7 69: (ns/day) (hour/ns) -69: Performance: 1824.820 0.013 +69: Performance: 1717.957 0.014 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (37 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (43 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -174486,9 +174933,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.036 0.018 199.4 +69: Time: 0.032 0.016 199.3 69: (ns/day) (hour/ns) -69: Performance: 81.872 0.293 +69: Performance: 91.979 0.261 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -174505,18 +174952,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 20 % of the run time was spent in pair search, +69: NOTE: 14 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 187.5 +69: Time: 0.002 0.001 183.0 69: (ns/day) (hour/ns) -69: Performance: 1298.060 0.018 +69: Performance: 1761.680 0.014 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (37 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (41 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -174577,9 +175024,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.035 0.017 199.5 +69: Time: 0.066 0.033 199.6 69: (ns/day) (hour/ns) -69: Performance: 84.052 0.286 +69: Performance: 44.196 0.543 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -174596,18 +175043,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 23 % of the run time was spent in pair search, +69: NOTE: 14 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 182.2 +69: Time: 0.002 0.001 183.8 69: (ns/day) (hour/ns) -69: Performance: 1730.504 0.014 +69: Performance: 1605.576 0.015 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (38 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (55 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -174668,9 +175115,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.033 0.016 199.2 +69: Time: 0.042 0.021 199.4 69: (ns/day) (hour/ns) -69: Performance: 89.887 0.267 +69: Performance: 69.852 0.344 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -174687,19 +175134,19 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 26 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 184.2 +69: Time: 0.002 0.001 185.4 69: (ns/day) (hour/ns) -69: Performance: 1504.418 0.016 +69: Performance: 1532.486 0.016 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (33 ms) -69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1023 ms total) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (43 ms) +69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (2321 ms total) 69: 69: [----------] 2 tests from Angles1/SimpleMdrunTest 69: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/0 @@ -174757,12 +175204,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.028 0.014 199.4 +69: Time: 0.055 0.028 199.5 69: (ns/day) (hour/ns) -69: Performance: 310.822 0.077 +69: Performance: 159.572 0.150 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -69: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (18 ms) +69: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (36 ms) 69: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1_input.mdp]: @@ -174818,18 +175265,18 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.029 0.014 199.4 +69: Time: 0.040 0.020 199.5 69: (ns/day) (hour/ns) -69: Performance: 305.267 0.079 +69: Performance: 217.103 0.111 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -69: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (18 ms) -69: [----------] 2 tests from Angles1/SimpleMdrunTest (37 ms total) +69: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (30 ms) +69: [----------] 2 tests from Angles1/SimpleMdrunTest (67 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 53 tests from 5 test suites ran. (2846 ms total) +69: [==========] 53 tests from 5 test suites ran. (7591 ms total) 69: [ PASSED ] 53 tests. -69/87 Test #69: MdrunNonIntegratorTests ................... Passed 2.86 sec +69/87 Test #69: MdrunNonIntegratorTests ................... Passed 7.61 sec test 70 Start 70: MdrunTpiTests @@ -174867,7 +175314,7 @@ 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] Simple/TpiTest.ReproducesOutput/0 (120 ms) +70: [ OK ] Simple/TpiTest.ReproducesOutput/0 (403 ms) 70: [ RUN ] Simple/TpiTest.ReproducesOutput/1 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -174896,13 +175343,13 @@ 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] Simple/TpiTest.ReproducesOutput/1 (108 ms) -70: [----------] 2 tests from Simple/TpiTest (229 ms total) +70: [ OK ] Simple/TpiTest.ReproducesOutput/1 (274 ms) +70: [----------] 2 tests from Simple/TpiTest (678 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 2 tests from 1 test suite ran. (256 ms total) +70: [==========] 2 tests from 1 test suite ran. (709 ms total) 70: [ PASSED ] 2 tests. -70/87 Test #70: MdrunTpiTests ............................. Passed 0.27 sec +70/87 Test #70: MdrunTpiTests ............................. Passed 0.73 sec test 71 Start 71: MdrunMpiTests @@ -174950,16 +175397,12 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 25 % of the run time was spent in domain decomposition, -71: 13 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 379.8 +71: Time: 0.003 0.001 387.8 71: (ns/day) (hour/ns) -71: Performance: 342.522 0.070 +71: Performance: 101.823 0.236 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2146859919 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2140854142 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -174968,7 +175411,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.OneQuantumMol (5 ms) +71: [ OK ] MimicTest.OneQuantumMol (28 ms) 71: [ RUN ] MimicTest.AllQuantumMol 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -175007,19 +175450,16 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 25 % of the run time was spent in domain decomposition, -71: 11 % of the run time was spent in pair search, +71: NOTE: 11 % of the run time was spent in domain decomposition, +71: 4 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: -71: NOTE: 7 % of the run time was spent communicating energies, -71: you might want to increase some nst* mdp options -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 380.2 +71: Time: 0.003 0.001 387.8 71: (ns/day) (hour/ns) -71: Performance: 355.980 0.067 +71: Performance: 115.983 0.207 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -856295449 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1674273 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -175028,7 +175468,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.AllQuantumMol (3 ms) +71: [ OK ] MimicTest.AllQuantumMol (26 ms) 71: [ RUN ] MimicTest.TwoQuantumMol 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -175067,19 +175507,19 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 29 % of the run time was spent in domain decomposition, -71: 11 % of the run time was spent in pair search, +71: NOTE: 22 % of the run time was spent in domain decomposition, +71: 9 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: -71: NOTE: 6 % of the run time was spent communicating energies, +71: NOTE: 10 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 377.8 +71: Time: 0.001 0.000 378.5 71: (ns/day) (hour/ns) -71: Performance: 379.464 0.063 +71: Performance: 296.918 0.081 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1427333192 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -813957401 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -175088,7 +175528,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.TwoQuantumMol (3 ms) +71: [ OK ] MimicTest.TwoQuantumMol (5 ms) 71: [ RUN ] MimicTest.BondCuts 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -175127,16 +175567,16 @@ 71: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 21 % of the run time was spent in domain decomposition, -71: 11 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in domain decomposition, +71: 9 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 385.9 +71: Time: 0.002 0.000 385.1 71: (ns/day) (hour/ns) -71: Performance: 255.653 0.094 +71: Performance: 180.697 0.133 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -312476173 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -138436361 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations 71: @@ -175153,8 +175593,8 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.BondCuts (9 ms) -71: [----------] 4 tests from MimicTest (21 ms total) +71: [ OK ] MimicTest.BondCuts (21 ms) +71: [----------] 4 tests from MimicTest (83 ms total) 71: 71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 71: Generating 1-4 interactions: fudge = 0.5 @@ -175197,7 +175637,7 @@ 71: 71: 71: There was 1 NOTE -71: Setting the LD random seed to 2130362359 +71: Setting the LD random seed to -14174247 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -175206,7 +175646,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to -206586341 +71: Setting the LD random seed to -117772097 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -175223,7 +175663,7 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to -135176 +71: Setting the LD random seed to -570615809 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -175238,7 +175678,7 @@ 71: Estimate for the relative computational load of the PME mesh part: 1.00 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to -1745135621 +71: Setting the LD random seed to -103303238 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -175280,20 +175720,26 @@ 71: 71: 71: Dynamic load balancing report: -71: DLB was off during the run due to low measured imbalance. -71: Average load imbalance: 3.7%. -71: The balanceable part of the MD step is 53%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 1.9%. +71: DLB was turned on during the run due to measured imbalance. +71: Average load imbalance: 16.3%. +71: The balanceable part of the MD step is 48%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 7.8%. +71: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 71: +71: NOTE: 7.8 % of the available CPU time was lost due to load imbalance +71: in the domain decomposition. +71: You can consider manually changing the decomposition (option -dd); +71: e.g. by using fewer domains along the box dimension in which there is +71: considerable inhomogeneity in the simulated system. 71: -71: NOTE: 46 % of the run time was spent communicating energies, +71: NOTE: 48 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.041 0.010 398.5 +71: Time: 0.090 0.023 399.1 71: (ns/day) (hour/ns) -71: Performance: 177.217 0.135 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (12 ms) +71: Performance: 80.531 0.298 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (25 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -175325,14 +175771,14 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 46 % of the run time was spent communicating energies, +71: NOTE: 53 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.035 0.009 398.7 +71: Time: 0.070 0.018 398.8 71: (ns/day) (hour/ns) -71: Performance: 207.028 0.116 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (11 ms) +71: Performance: 102.888 0.233 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (29 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -175366,19 +175812,19 @@ 71: 71: Dynamic load balancing report: 71: DLB was off during the run due to low measured imbalance. -71: Average load imbalance: 16.3%. -71: The balanceable part of the MD step is 5%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 0.8%. +71: Average load imbalance: 4.8%. +71: The balanceable part of the MD step is 1%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 0.0%. 71: 71: -71: NOTE: 26 % of the run time was spent communicating energies, +71: NOTE: 6 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.068 0.017 398.8 +71: Time: 0.328 0.082 399.8 71: (ns/day) (hour/ns) -71: Performance: 105.986 0.226 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (144 ms) +71: Performance: 22.107 1.086 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (339 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) @@ -175397,10 +175843,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.062 0.016 397.8 +71: Time: 0.110 0.027 399.0 71: (ns/day) (hour/ns) -71: Performance: 116.953 0.205 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (84 ms) +71: Performance: 65.996 0.364 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (247 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -175425,14 +175871,14 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 25 % of the run time was spent communicating energies, +71: NOTE: 18 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.061 0.015 398.9 +71: Time: 0.142 0.036 399.3 71: (ns/day) (hour/ns) -71: Performance: 118.355 0.203 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (27 ms) +71: Performance: 50.843 0.472 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (103 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) @@ -175452,20 +175898,20 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.055 0.014 398.0 +71: Time: 0.294 0.074 399.5 71: (ns/day) (hour/ns) -71: Performance: 131.495 0.183 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (24 ms) +71: Performance: 24.631 0.974 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (112 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: 71: Cannot use two separate PME ranks when there are only two ranks total 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (305 ms total) +71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (863 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 16 tests from 2 test suites ran. (623 ms total) +71: [==========] 16 tests from 2 test suites ran. (1222 ms total) 71: [ PASSED ] 10 tests. 71: [ SKIPPED ] 6 tests, listed below: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -175474,7 +175920,7 @@ 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -71/87 Test #71: MdrunMpiTests ............................. Passed 0.63 sec +71/87 Test #71: MdrunMpiTests ............................. Passed 1.24 sec test 72 Start 72: MdrunMultiSimTests @@ -175491,12 +175937,12 @@ 72: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 2 tests from 1 test suite ran. (24 ms total) +72: [==========] 2 tests from 1 test suite ran. (32 ms total) 72: [ PASSED ] 2 tests. 72: 72: YOU HAVE 4 DISABLED TESTS 72: -72/87 Test #72: MdrunMultiSimTests ........................ Passed 0.03 sec +72/87 Test #72: MdrunMultiSimTests ........................ Passed 0.04 sec test 73 Start 73: MdrunMultiSimReplexTests @@ -175511,12 +175957,12 @@ 73: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 1 test from 1 test suite ran. (24 ms total) +73: [==========] 1 test from 1 test suite ran. (34 ms total) 73: [ PASSED ] 1 test. 73: 73: YOU HAVE 4 DISABLED TESTS 73: -73/87 Test #73: MdrunMultiSimReplexTests .................. Passed 0.04 sec +73/87 Test #73: MdrunMultiSimReplexTests .................. Passed 0.05 sec test 74 Start 74: MdrunMultiSimReplexEquivalenceTests @@ -175576,7 +176022,7 @@ 75: 75: 75: There were 3 NOTEs -75: Setting the LD random seed to -370212866 +75: Setting the LD random seed to 523579163 75: 75: Generated 8 of the 10 non-bonded parameter combinations 75: @@ -175599,7 +176045,7 @@ 75: Estimate for the relative computational load of the PME mesh part: 1.00 75: 75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to 1985922519 +75: Setting the LD random seed to 2124411903 75: 75: Generated 8 of the 10 non-bonded parameter combinations 75: @@ -175641,12 +176087,16 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 21 % of the run time was spent in domain decomposition, +75: 6 % of the run time was spent in pair search, +75: you might want to increase nstlist (this has no effect on accuracy) +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.039 0.020 199.6 +75: Time: 0.527 0.264 200.0 75: (ns/day) (hour/ns) -75: Performance: 91.786 0.261 +75: Performance: 6.878 3.489 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (149 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (576 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) @@ -175665,11 +176115,11 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.040 0.020 199.5 +75: Time: 0.085 0.043 199.7 75: (ns/day) (hour/ns) -75: Performance: 89.810 0.267 +75: Performance: 42.632 0.563 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as double precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (24 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (71 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -175713,11 +176163,11 @@ 75: 0 steps, 0.0 ps. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.003 0.002 194.7 +75: Time: 0.003 0.002 193.3 75: (ns/day) (hour/ns) -75: Performance: 54.974 0.437 +75: Performance: 52.262 0.459 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (424 ms) +75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (583 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -175821,12 +176271,16 @@ 75: 75: Writing final coordinates. 75: +75: NOTE: 40 % of the run time was spent in domain decomposition, +75: 0 % of the run time was spent in pair search, +75: you might want to increase nstlist (this has no effect on accuracy) +75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.047 0.024 199.6 +75: Time: 0.120 0.060 199.8 75: (ns/day) (hour/ns) -75: Performance: 76.631 0.313 +75: Performance: 30.164 0.796 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as double precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (28 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (82 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -175845,10 +176299,10 @@ 75: Non-GPU build of GROMACS. 75: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -75: [----------] 19 tests from ReproducesEnergies/PmeTest (628 ms total) +75: [----------] 19 tests from ReproducesEnergies/PmeTest (1318 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 19 tests from 1 test suite ran. (658 ms total) +75: [==========] 19 tests from 1 test suite ran. (1353 ms total) 75: [ PASSED ] 4 tests. 75: [ SKIPPED ] 15 tests, listed below: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -175866,7 +176320,7 @@ 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -75/87 Test #75: MdrunMpi1RankPmeTests ..................... Passed 0.67 sec +75/87 Test #75: MdrunMpi1RankPmeTests ..................... Passed 1.37 sec test 76 Start 76: MdrunMpi2RankPmeTests @@ -175913,7 +176367,7 @@ 76: 76: 76: There were 3 NOTEs -76: Setting the LD random seed to -372048004 +76: Setting the LD random seed to -570843169 76: 76: Generated 8 of the 10 non-bonded parameter combinations 76: @@ -175936,7 +176390,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to 2113388543 +76: Setting the LD random seed to -102367381 76: 76: Generated 8 of the 10 non-bonded parameter combinations 76: @@ -175981,20 +176435,24 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 11.7%. -76: The balanceable part of the MD step is 7%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.8%. +76: Average load imbalance: 33.1%. +76: The balanceable part of the MD step is 6%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 1.9%. 76: 76: -76: NOTE: 27 % of the run time was spent communicating energies, +76: NOTE: 11 % of the run time was spent in domain decomposition, +76: 0 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: +76: NOTE: 8 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.084 0.021 398.6 +76: Time: 1.135 0.284 399.9 76: (ns/day) (hour/ns) -76: Performance: 86.318 0.278 +76: Performance: 6.395 3.753 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (150 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (604 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) @@ -176014,21 +176472,22 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.7%. -76: The balanceable part of the MD step is 6%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.1%. +76: DLB was turned on during the run due to measured imbalance. +76: Average load imbalance: 15.9%. +76: The balanceable part of the MD step is 13%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 2.0%. +76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: 76: -76: NOTE: 26 % of the run time was spent communicating energies, +76: NOTE: 5 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.067 0.017 399.1 +76: Time: 2.626 0.657 400.0 76: (ns/day) (hour/ns) -76: Performance: 107.622 0.223 +76: Performance: 2.764 8.684 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (23 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (934 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -176074,12 +176533,16 @@ 76: starting mdrun 'spc-and-methanol' 76: 0 steps, 0.0 ps. 76: +76: NOTE: 44 % of the run time was spent in domain decomposition, +76: 0 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.006 0.002 382.2 +76: Time: 0.630 0.162 389.5 76: (ns/day) (hour/ns) -76: Performance: 53.532 0.448 +76: Performance: 0.534 44.955 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (422 ms) +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (1331 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -176118,11 +176581,11 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.071 0.018 397.3 +76: Time: 0.879 0.220 399.5 76: (ns/day) (hour/ns) -76: Performance: 101.853 0.236 +76: Performance: 8.243 2.911 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (85 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (473 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) @@ -176141,11 +176604,11 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.067 0.017 397.7 +76: Time: 5.184 1.310 395.7 76: (ns/day) (hour/ns) -76: Performance: 107.022 0.224 +76: Performance: 1.385 17.328 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (21 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (1446 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -176188,12 +176651,16 @@ 76: starting mdrun 'spc-and-methanol' 76: 0 steps, 0.0 ps. 76: +76: NOTE: 22 % of the run time was spent in domain decomposition, +76: 0 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.007 0.002 379.5 +76: Time: 0.057 0.018 311.2 76: (ns/day) (hour/ns) -76: Performance: 49.254 0.487 +76: Performance: 4.737 5.066 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (330 ms) +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (1207 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -176232,20 +176699,20 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 11.5%. -76: The balanceable part of the MD step is 7%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.8%. +76: Average load imbalance: 1.0%. +76: The balanceable part of the MD step is 18%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.2%. 76: 76: -76: NOTE: 24 % of the run time was spent communicating energies, +76: NOTE: 8 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.068 0.017 399.0 +76: Time: 8.816 2.204 400.0 76: (ns/day) (hour/ns) -76: Performance: 106.678 0.225 +76: Performance: 0.823 29.156 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (23 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (2552 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -176266,10 +176733,10 @@ 76: Non-GPU build of GROMACS. 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -76: [----------] 19 tests from ReproducesEnergies/PmeTest (1057 ms total) +76: [----------] 19 tests from ReproducesEnergies/PmeTest (8554 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 19 tests from 1 test suite ran. (1082 ms total) +76: [==========] 19 tests from 1 test suite ran. (8600 ms total) 76: [ PASSED ] 7 tests. 76: [ SKIPPED ] 12 tests, listed below: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -176284,7 +176751,7 @@ 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -76/87 Test #76: MdrunMpi2RankPmeTests ..................... Passed 1.09 sec +76/87 Test #76: MdrunMpi2RankPmeTests ..................... Passed 8.64 sec test 77 Start 77: MdrunCoordinationBasicTests1Rank @@ -176340,9 +176807,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.014 0.014 99.7 +77: Time: 0.014 0.014 99.8 77: (ns/day) (hour/ns) -77: Performance: 105.250 0.228 +77: Performance: 103.939 0.231 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -176388,9 +176855,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.5 +77: Time: 0.008 0.008 99.7 77: (ns/day) (hour/ns) -77: Performance: 178.537 0.134 +77: Performance: 174.561 0.137 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -176451,9 +176918,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.008 0.008 99.6 +77: Time: 0.008 0.008 99.7 77: (ns/day) (hour/ns) -77: Performance: 193.383 0.124 +77: Performance: 179.233 0.134 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -176510,9 +176977,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.7 +77: Time: 0.016 0.016 99.8 77: (ns/day) (hour/ns) -77: Performance: 137.741 0.174 +77: Performance: 94.238 0.255 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: @@ -176571,7 +177038,7 @@ 77: Core t (s) Wall t (s) (%) 77: Time: 0.011 0.011 99.7 77: (ns/day) (hour/ns) -77: Performance: 133.693 0.180 +77: Performance: 129.147 0.186 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: @@ -176628,18 +177095,18 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.011 0.011 99.7 +77: Time: 0.036 0.036 99.9 77: (ns/day) (hour/ns) -77: Performance: 134.121 0.179 +77: Performance: 41.169 0.583 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -77: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (83 ms) -77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (83 ms total) +77: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (135 ms) +77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (135 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 1 test from 1 test suite ran. (114 ms total) +77: [==========] 1 test from 1 test suite ran. (190 ms total) 77: [ PASSED ] 1 test. -77/87 Test #77: MdrunCoordinationBasicTests1Rank .......... Passed 0.12 sec +77/87 Test #77: MdrunCoordinationBasicTests1Rank .......... Passed 0.21 sec test 78 Start 78: MdrunCoordinationBasicTests2Ranks @@ -176699,20 +177166,19 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 3.6%. -78: The balanceable part of the MD step is 56%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 2.0%. -78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: DLB was off during the run due to low measured imbalance. +78: Average load imbalance: 2.7%. +78: The balanceable part of the MD step is 52%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.4%. 78: 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 50 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.026 0.013 199.5 +78: Time: 0.037 0.018 199.4 78: (ns/day) (hour/ns) -78: Performance: 111.776 0.215 +78: Performance: 79.871 0.300 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -176763,18 +177229,22 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.7%. -78: The balanceable part of the MD step is 36%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.0%. +78: Average load imbalance: 1.2%. +78: The balanceable part of the MD step is 6%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.1%. 78: 78: -78: NOTE: 47 % of the run time was spent communicating energies, +78: NOTE: 35 % of the run time was spent in domain decomposition, +78: 0 % of the run time was spent in pair search, +78: you might want to increase nstlist (this has no effect on accuracy) +78: +78: NOTE: 32 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.017 0.008 199.1 +78: Time: 0.043 0.021 199.4 78: (ns/day) (hour/ns) -78: Performance: 173.800 0.138 +78: Performance: 68.647 0.350 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -176839,20 +177309,19 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 5.2%. -78: The balanceable part of the MD step is 45%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 2.3%. -78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: DLB was off during the run due to low measured imbalance. +78: Average load imbalance: 3.0%. +78: The balanceable part of the MD step is 41%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.3%. 78: 78: -78: NOTE: 49 % of the run time was spent communicating energies, +78: NOTE: 51 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.020 0.010 199.4 +78: Time: 0.031 0.016 199.3 78: (ns/day) (hour/ns) -78: Performance: 145.170 0.165 +78: Performance: 93.843 0.256 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -176913,20 +177382,19 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 6.3%. -78: The balanceable part of the MD step is 41%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 2.6%. -78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: DLB was off during the run due to low measured imbalance. +78: Average load imbalance: 4.8%. +78: The balanceable part of the MD step is 36%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.7%. 78: 78: -78: NOTE: 49 % of the run time was spent communicating energies, +78: NOTE: 64 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.022 0.011 199.5 +78: Time: 0.037 0.019 199.3 78: (ns/day) (hour/ns) -78: Performance: 133.974 0.179 +78: Performance: 79.290 0.303 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: @@ -176988,18 +177456,22 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.5%. -78: The balanceable part of the MD step is 41%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.0%. +78: Average load imbalance: 3.6%. +78: The balanceable part of the MD step is 1%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.0%. 78: 78: -78: NOTE: 49 % of the run time was spent communicating energies, +78: NOTE: 54 % of the run time was spent in domain decomposition, +78: 0 % of the run time was spent in pair search, +78: you might want to increase nstlist (this has no effect on accuracy) +78: +78: NOTE: 23 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.047 0.024 199.7 +78: Time: 0.052 0.026 199.6 78: (ns/day) (hour/ns) -78: Performance: 62.502 0.384 +78: Performance: 56.315 0.426 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: @@ -177061,27 +177533,27 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 4.6%. -78: The balanceable part of the MD step is 41%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.9%. +78: Average load imbalance: 5.0%. +78: The balanceable part of the MD step is 31%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.6%. 78: 78: -78: NOTE: 50 % of the run time was spent communicating energies, +78: NOTE: 65 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.047 0.024 199.7 +78: Time: 0.039 0.028 141.8 78: (ns/day) (hour/ns) -78: Performance: 61.851 0.388 +78: Performance: 52.944 0.453 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -78: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (131 ms) -78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (131 ms total) +78: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (871 ms) +78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (872 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (162 ms total) +78: [==========] 1 test from 1 test suite ran. (928 ms total) 78: [ PASSED ] 1 test. -78/87 Test #78: MdrunCoordinationBasicTests2Ranks ......... Passed 0.17 sec +78/87 Test #78: MdrunCoordinationBasicTests2Ranks ......... Passed 0.97 sec test 79 Start 79: MdrunCoordinationCouplingTests1Rank @@ -177137,9 +177609,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.012 0.012 99.7 +79: Time: 0.031 0.031 99.8 79: (ns/day) (hour/ns) -79: Performance: 119.098 0.202 +79: Performance: 47.723 0.503 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -177185,9 +177657,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.097 0.097 100.0 +79: Time: 0.009 0.009 99.4 79: (ns/day) (hour/ns) -79: Performance: 15.191 1.580 +79: Performance: 160.007 0.150 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -177243,9 +177715,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.8 +79: Time: 0.008 0.008 99.7 79: (ns/day) (hour/ns) -79: Performance: 81.763 0.294 +79: Performance: 187.875 0.128 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -177302,9 +177774,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.9 +79: Time: 0.011 0.011 99.6 79: (ns/day) (hour/ns) -79: Performance: 63.672 0.377 +79: Performance: 135.335 0.177 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: @@ -177361,9 +177833,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.8 +79: Time: 0.011 0.011 99.7 79: (ns/day) (hour/ns) -79: Performance: 60.938 0.394 +79: Performance: 133.179 0.180 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: @@ -177420,12 +177892,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.022 0.022 99.7 79: (ns/day) (hour/ns) -79: Performance: 61.980 0.387 +79: Performance: 67.930 0.353 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (252 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (147 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -177480,9 +177952,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.018 0.018 99.7 79: (ns/day) (hour/ns) -79: Performance: 94.202 0.255 +79: Performance: 83.196 0.288 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -177536,9 +178008,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.012 0.012 99.7 79: (ns/day) (hour/ns) -79: Performance: 95.275 0.252 +79: Performance: 123.543 0.194 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -177594,9 +178066,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.020 0.020 99.8 +79: Time: 0.009 0.009 99.6 79: (ns/day) (hour/ns) -79: Performance: 73.684 0.326 +79: Performance: 165.172 0.145 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -177653,9 +178125,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.8 +79: Time: 0.013 0.013 99.6 79: (ns/day) (hour/ns) -79: Performance: 54.834 0.438 +79: Performance: 112.927 0.213 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: @@ -177712,9 +178184,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.9 +79: Time: 0.014 0.014 99.8 79: (ns/day) (hour/ns) -79: Performance: 54.479 0.441 +79: Performance: 104.272 0.230 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: @@ -177771,12 +178243,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.9 +79: Time: 0.014 0.014 99.8 79: (ns/day) (hour/ns) -79: Performance: 54.935 0.437 +79: Performance: 108.045 0.222 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (154 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (135 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -177823,9 +178295,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.017 0.017 99.8 79: (ns/day) (hour/ns) -79: Performance: 98.370 0.244 +79: Performance: 86.749 0.277 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -177871,9 +178343,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 97.680 0.246 +79: Performance: 166.638 0.144 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -177921,9 +178393,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.019 0.019 99.8 +79: Time: 0.014 0.014 99.8 79: (ns/day) (hour/ns) -79: Performance: 79.201 0.303 +79: Performance: 106.080 0.226 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -177972,9 +178444,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.028 0.028 99.9 +79: Time: 0.015 0.015 99.7 79: (ns/day) (hour/ns) -79: Performance: 53.171 0.451 +79: Performance: 100.275 0.239 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: @@ -178023,9 +178495,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.026 0.026 99.9 +79: Time: 0.019 0.019 99.8 79: (ns/day) (hour/ns) -79: Performance: 56.055 0.428 +79: Performance: 78.761 0.305 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: @@ -178074,12 +178546,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.9 +79: Time: 0.014 0.014 99.7 79: (ns/day) (hour/ns) -79: Performance: 53.483 0.449 +79: Performance: 103.232 0.232 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (154 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (148 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -178126,9 +178598,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.013 0.013 99.8 79: (ns/day) (hour/ns) -79: Performance: 99.567 0.241 +79: Performance: 114.083 0.210 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -178174,9 +178646,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.014 0.014 99.8 79: (ns/day) (hour/ns) -79: Performance: 92.019 0.261 +79: Performance: 101.630 0.236 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -178224,9 +178696,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.8 +79: Time: 0.013 0.013 99.8 79: (ns/day) (hour/ns) -79: Performance: 81.113 0.296 +79: Performance: 111.674 0.215 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -178275,9 +178747,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.9 +79: Time: 0.016 0.016 99.8 79: (ns/day) (hour/ns) -79: Performance: 54.573 0.440 +79: Performance: 91.017 0.264 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: @@ -178326,9 +178798,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.9 +79: Time: 0.023 0.023 99.8 79: (ns/day) (hour/ns) -79: Performance: 54.970 0.437 +79: Performance: 63.721 0.377 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: @@ -178377,12 +178849,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.028 0.028 99.9 +79: Time: 0.022 0.022 99.8 79: (ns/day) (hour/ns) -79: Performance: 53.164 0.451 +79: Performance: 66.995 0.358 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (153 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (152 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -178425,9 +178897,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.027 0.027 99.9 79: (ns/day) (hour/ns) -79: Performance: 92.666 0.259 +79: Performance: 54.330 0.442 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -178469,9 +178941,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.9 +79: Time: 0.009 0.009 95.9 79: (ns/day) (hour/ns) -79: Performance: 95.603 0.251 +79: Performance: 158.134 0.152 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -178523,9 +178995,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.019 0.019 99.8 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 77.408 0.310 +79: Performance: 169.798 0.141 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -178578,9 +179050,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.9 +79: Time: 0.013 0.013 99.8 79: (ns/day) (hour/ns) -79: Performance: 54.338 0.442 +79: Performance: 112.336 0.214 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: @@ -178633,9 +179105,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.026 0.026 99.9 +79: Time: 0.014 0.014 99.8 79: (ns/day) (hour/ns) -79: Performance: 56.974 0.421 +79: Performance: 107.787 0.223 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: @@ -178688,12 +179160,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.9 +79: Time: 0.016 0.016 99.8 79: (ns/day) (hour/ns) -79: Performance: 54.581 0.440 +79: Performance: 93.139 0.258 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (154 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (153 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -178746,7 +179218,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.015 0.015 99.8 79: (ns/day) (hour/ns) -79: Performance: 97.123 0.247 +79: Performance: 97.184 0.247 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -178796,9 +179268,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.007 0.007 99.7 79: (ns/day) (hour/ns) -79: Performance: 95.237 0.252 +79: Performance: 201.313 0.119 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -178850,9 +179322,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.017 0.017 99.8 +79: Time: 0.011 0.011 99.8 79: (ns/day) (hour/ns) -79: Performance: 86.455 0.278 +79: Performance: 131.104 0.183 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -178905,9 +179377,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.026 0.026 99.9 +79: Time: 0.011 0.011 99.5 79: (ns/day) (hour/ns) -79: Performance: 57.372 0.418 +79: Performance: 128.290 0.187 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: @@ -178960,9 +179432,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.9 +79: Time: 0.020 0.020 99.7 79: (ns/day) (hour/ns) -79: Performance: 64.040 0.375 +79: Performance: 74.601 0.322 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: @@ -179015,12 +179487,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 61.318 0.391 +79: Performance: 157.194 0.153 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (176 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (147 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -179065,7 +179537,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.015 0.015 99.8 79: (ns/day) (hour/ns) -79: Performance: 97.275 0.247 +79: Performance: 95.317 0.252 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -179109,7 +179581,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.015 0.015 99.8 79: (ns/day) (hour/ns) -79: Performance: 99.152 0.242 +79: Performance: 99.493 0.241 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -179153,9 +179625,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.019 0.019 99.9 +79: Time: 0.016 0.016 99.5 79: (ns/day) (hour/ns) -79: Performance: 76.173 0.315 +79: Performance: 90.538 0.265 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -179200,9 +179672,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.023 0.024 99.9 79: (ns/day) (hour/ns) -79: Performance: 61.767 0.389 +79: Performance: 62.418 0.385 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: @@ -179247,9 +179719,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.022 0.022 99.9 79: (ns/day) (hour/ns) -79: Performance: 62.157 0.386 +79: Performance: 67.496 0.356 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: @@ -179294,12 +179766,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.8 +79: Time: 0.022 0.022 99.9 79: (ns/day) (hour/ns) -79: Performance: 61.666 0.389 +79: Performance: 67.077 0.358 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (173 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (175 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -179342,9 +179814,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.8 +79: Time: 0.071 0.071 99.9 79: (ns/day) (hour/ns) -79: Performance: 102.555 0.234 +79: Performance: 20.807 1.153 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -179386,9 +179858,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.012 0.012 99.6 79: (ns/day) (hour/ns) -79: Performance: 92.169 0.260 +79: Performance: 123.923 0.194 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -179432,9 +179904,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.017 0.017 99.9 +79: Time: 0.014 0.014 99.7 79: (ns/day) (hour/ns) -79: Performance: 86.367 0.278 +79: Performance: 104.617 0.229 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -179479,9 +179951,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.077 0.077 99.9 79: (ns/day) (hour/ns) -79: Performance: 62.318 0.385 +79: Performance: 19.049 1.260 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: @@ -179526,9 +179998,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.010 0.010 99.7 79: (ns/day) (hour/ns) -79: Performance: 61.724 0.389 +79: Performance: 151.151 0.159 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: @@ -179573,12 +180045,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.013 0.013 99.8 79: (ns/day) (hour/ns) -79: Performance: 62.088 0.387 +79: Performance: 110.942 0.216 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (173 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (243 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -179626,9 +180098,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.018 0.018 99.8 79: (ns/day) (hour/ns) -79: Performance: 93.208 0.257 +79: Performance: 81.844 0.293 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -179675,9 +180147,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.9 +79: Time: 0.020 0.021 99.9 79: (ns/day) (hour/ns) -79: Performance: 98.205 0.244 +79: Performance: 71.628 0.335 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -179734,9 +180206,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.8 +79: Time: 0.008 0.008 99.7 79: (ns/day) (hour/ns) -79: Performance: 82.587 0.291 +79: Performance: 184.953 0.130 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -179794,9 +180266,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.9 +79: Time: 0.012 0.012 99.6 79: (ns/day) (hour/ns) -79: Performance: 58.216 0.412 +79: Performance: 126.092 0.190 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: @@ -179854,9 +180326,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.9 +79: Time: 0.020 0.020 99.8 79: (ns/day) (hour/ns) -79: Performance: 59.726 0.402 +79: Performance: 73.697 0.326 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: @@ -179914,12 +180386,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.9 +79: Time: 0.019 0.019 99.8 79: (ns/day) (hour/ns) -79: Performance: 63.499 0.378 +79: Performance: 79.050 0.304 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (176 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (155 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -179975,9 +180447,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.8 +79: Time: 0.018 0.018 99.8 79: (ns/day) (hour/ns) -79: Performance: 101.431 0.237 +79: Performance: 79.772 0.301 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -180032,9 +180504,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 95.290 0.252 +79: Performance: 220.913 0.109 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -180091,9 +180563,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.8 +79: Time: 0.017 0.017 99.9 79: (ns/day) (hour/ns) -79: Performance: 82.901 0.290 +79: Performance: 87.803 0.273 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -180151,9 +180623,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.9 +79: Time: 0.021 0.021 99.8 79: (ns/day) (hour/ns) -79: Performance: 62.550 0.384 +79: Performance: 71.227 0.337 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: @@ -180211,9 +180683,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.032 0.032 99.9 79: (ns/day) (hour/ns) -79: Performance: 60.537 0.396 +79: Performance: 46.011 0.522 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: @@ -180271,12 +180743,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.022 0.022 99.8 +79: Time: 0.011 0.011 99.7 79: (ns/day) (hour/ns) -79: Performance: 65.877 0.364 +79: Performance: 133.162 0.180 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (173 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (146 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -180326,7 +180798,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.016 0.016 99.7 79: (ns/day) (hour/ns) -79: Performance: 92.726 0.259 +79: Performance: 94.287 0.255 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -180373,9 +180845,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.7 +79: Time: 0.008 0.008 99.6 79: (ns/day) (hour/ns) -79: Performance: 104.351 0.230 +79: Performance: 175.276 0.137 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -180424,9 +180896,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.019 99.8 +79: Time: 0.014 0.014 99.8 79: (ns/day) (hour/ns) -79: Performance: 79.251 0.303 +79: Performance: 103.803 0.231 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -180476,9 +180948,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.8 +79: Time: 0.026 0.026 99.8 79: (ns/day) (hour/ns) -79: Performance: 61.891 0.388 +79: Performance: 55.933 0.429 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: @@ -180528,9 +181000,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.8 +79: Time: 0.024 0.024 99.9 79: (ns/day) (hour/ns) -79: Performance: 60.426 0.397 +79: Performance: 61.599 0.390 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: @@ -180580,12 +181052,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.025 99.8 +79: Time: 0.019 0.019 99.8 79: (ns/day) (hour/ns) -79: Performance: 59.859 0.401 +79: Performance: 76.920 0.312 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (170 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (157 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -180633,9 +181105,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.015 0.015 99.8 79: (ns/day) (hour/ns) -79: Performance: 92.081 0.261 +79: Performance: 100.719 0.238 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -180684,7 +181156,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.014 0.014 99.8 79: (ns/day) (hour/ns) -79: Performance: 102.439 0.234 +79: Performance: 104.934 0.229 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -180733,9 +181205,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.8 +79: Time: 0.015 0.015 99.8 79: (ns/day) (hour/ns) -79: Performance: 80.648 0.298 +79: Performance: 99.251 0.242 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -180785,9 +181257,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.8 +79: Time: 0.023 0.023 99.8 79: (ns/day) (hour/ns) -79: Performance: 62.010 0.387 +79: Performance: 64.520 0.372 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: @@ -180839,7 +181311,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.023 0.023 99.8 79: (ns/day) (hour/ns) -79: Performance: 63.626 0.377 +79: Performance: 62.514 0.384 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: @@ -180889,9 +181361,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.8 +79: Time: 0.019 0.019 99.8 79: (ns/day) (hour/ns) -79: Performance: 60.984 0.394 +79: Performance: 76.053 0.316 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (173 ms) @@ -180937,9 +181409,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.8 +79: Time: 0.021 0.021 99.9 79: (ns/day) (hour/ns) -79: Performance: 93.692 0.256 +79: Performance: 68.538 0.350 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -180981,9 +181453,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.8 +79: Time: 0.021 0.021 99.9 79: (ns/day) (hour/ns) -79: Performance: 102.760 0.234 +79: Performance: 71.263 0.337 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -181035,9 +181507,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.019 0.019 99.9 +79: Time: 0.010 0.010 99.8 79: (ns/day) (hour/ns) -79: Performance: 75.568 0.318 +79: Performance: 141.626 0.169 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -181090,9 +181562,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.028 0.028 99.9 +79: Time: 0.016 0.016 99.8 79: (ns/day) (hour/ns) -79: Performance: 53.249 0.451 +79: Performance: 89.600 0.268 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: @@ -181145,9 +181617,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.9 +79: Time: 0.018 0.018 99.8 79: (ns/day) (hour/ns) -79: Performance: 55.092 0.436 +79: Performance: 83.754 0.287 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: @@ -181200,9 +181672,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.9 +79: Time: 0.017 0.017 99.8 79: (ns/day) (hour/ns) -79: Performance: 55.261 0.434 +79: Performance: 86.088 0.279 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (154 ms) @@ -181256,9 +181728,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.8 +79: Time: 0.030 0.030 99.9 79: (ns/day) (hour/ns) -79: Performance: 102.041 0.235 +79: Performance: 49.613 0.484 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -181308,9 +181780,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.8 +79: Time: 0.020 0.020 99.8 79: (ns/day) (hour/ns) -79: Performance: 107.835 0.223 +79: Performance: 73.132 0.328 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -181362,9 +181834,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.017 0.017 99.9 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 86.710 0.277 +79: Performance: 160.428 0.150 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -181417,9 +181889,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.028 0.028 99.9 79: (ns/day) (hour/ns) -79: Performance: 61.917 0.388 +79: Performance: 51.994 0.462 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 79: @@ -181472,9 +181944,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.014 0.014 99.8 79: (ns/day) (hour/ns) -79: Performance: 61.685 0.389 +79: Performance: 108.050 0.222 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 79: @@ -181527,12 +181999,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.9 +79: Time: 0.019 0.019 99.8 79: (ns/day) (hour/ns) -79: Performance: 63.570 0.378 +79: Performance: 77.739 0.309 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (173 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (174 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -181575,9 +182047,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.017 0.017 99.8 +79: Time: 0.016 0.016 99.8 79: (ns/day) (hour/ns) -79: Performance: 88.844 0.270 +79: Performance: 92.847 0.258 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -181619,9 +182091,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.9 +79: Time: 0.009 0.009 99.6 79: (ns/day) (hour/ns) -79: Performance: 101.863 0.236 +79: Performance: 160.809 0.149 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -181665,9 +182137,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.017 0.017 99.9 +79: Time: 0.016 0.017 99.8 79: (ns/day) (hour/ns) -79: Performance: 85.599 0.280 +79: Performance: 88.833 0.270 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -181712,9 +182184,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.9 +79: Time: 0.024 0.024 99.9 79: (ns/day) (hour/ns) -79: Performance: 62.671 0.383 +79: Performance: 61.350 0.391 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 79: @@ -181759,9 +182231,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.9 +79: Time: 0.025 0.025 99.8 79: (ns/day) (hour/ns) -79: Performance: 54.938 0.437 +79: Performance: 57.719 0.416 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 79: @@ -181806,12 +182278,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.127 0.127 100.0 +79: Time: 0.019 0.019 99.9 79: (ns/day) (hour/ns) -79: Performance: 11.596 2.070 +79: Performance: 75.446 0.318 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (304 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (173 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -181854,9 +182326,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.9 +79: Time: 0.018 0.018 99.9 79: (ns/day) (hour/ns) -79: Performance: 69.306 0.346 +79: Performance: 79.424 0.302 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -181898,9 +182370,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.8 +79: Time: 0.009 0.009 99.8 79: (ns/day) (hour/ns) -79: Performance: 98.799 0.243 +79: Performance: 158.488 0.151 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -181944,9 +182416,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.8 +79: Time: 0.015 0.015 99.9 79: (ns/day) (hour/ns) -79: Performance: 81.374 0.295 +79: Performance: 96.312 0.249 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -181991,9 +182463,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.025 0.025 99.9 79: (ns/day) (hour/ns) -79: Performance: 62.189 0.386 +79: Performance: 59.632 0.402 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 79: @@ -182038,9 +182510,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.022 0.022 99.8 79: (ns/day) (hour/ns) -79: Performance: 61.573 0.390 +79: Performance: 66.057 0.363 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 79: @@ -182085,12 +182557,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.025 0.025 99.8 79: (ns/day) (hour/ns) -79: Performance: 61.833 0.388 +79: Performance: 57.954 0.414 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (179 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (174 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -182137,9 +182609,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.9 +79: Time: 0.036 0.036 99.9 79: (ns/day) (hour/ns) -79: Performance: 65.101 0.369 +79: Performance: 41.307 0.581 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -182185,9 +182657,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.9 +79: Time: 0.020 0.020 99.8 79: (ns/day) (hour/ns) -79: Performance: 69.337 0.346 +79: Performance: 74.578 0.322 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -182243,9 +182715,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.9 +79: Time: 0.019 0.019 99.9 79: (ns/day) (hour/ns) -79: Performance: 58.750 0.409 +79: Performance: 76.481 0.314 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -182302,9 +182774,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.9 +79: Time: 0.028 0.028 99.9 79: (ns/day) (hour/ns) -79: Performance: 50.196 0.478 +79: Performance: 53.020 0.453 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 79: @@ -182361,9 +182833,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.9 +79: Time: 0.029 0.029 99.9 79: (ns/day) (hour/ns) -79: Performance: 49.063 0.489 +79: Performance: 50.265 0.477 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 79: @@ -182420,12 +182892,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.9 +79: Time: 0.028 0.028 99.9 79: (ns/day) (hour/ns) -79: Performance: 49.542 0.484 +79: Performance: 51.711 0.464 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (210 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (209 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -182480,9 +182952,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.8 +79: Time: 0.027 0.027 99.9 79: (ns/day) (hour/ns) -79: Performance: 70.235 0.342 +79: Performance: 53.610 0.448 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -182536,9 +183008,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.7 +79: Time: 0.021 0.021 99.9 79: (ns/day) (hour/ns) -79: Performance: 71.348 0.336 +79: Performance: 68.659 0.350 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -182594,9 +183066,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.8 +79: Time: 0.019 0.019 99.8 79: (ns/day) (hour/ns) -79: Performance: 60.800 0.395 +79: Performance: 78.375 0.306 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -182653,9 +183125,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.031 0.031 99.9 +79: Time: 0.022 0.022 99.8 79: (ns/day) (hour/ns) -79: Performance: 47.098 0.510 +79: Performance: 65.407 0.367 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 79: @@ -182712,9 +183184,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.9 +79: Time: 0.031 0.031 99.9 79: (ns/day) (hour/ns) -79: Performance: 45.958 0.522 +79: Performance: 46.631 0.515 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 79: @@ -182771,9 +183243,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.033 0.033 99.9 +79: Time: 0.031 0.031 99.9 79: (ns/day) (hour/ns) -79: Performance: 44.719 0.537 +79: Performance: 48.039 0.500 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (190 ms) @@ -182823,9 +183295,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.8 +79: Time: 0.016 0.016 99.9 79: (ns/day) (hour/ns) -79: Performance: 70.465 0.341 +79: Performance: 90.433 0.265 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -182871,9 +183343,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.019 0.019 99.8 +79: Time: 0.015 0.015 99.9 79: (ns/day) (hour/ns) -79: Performance: 76.409 0.314 +79: Performance: 97.800 0.245 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -182921,9 +183393,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.8 +79: Time: 0.020 0.020 99.9 79: (ns/day) (hour/ns) -79: Performance: 60.668 0.396 +79: Performance: 75.171 0.319 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -182972,9 +183444,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.9 +79: Time: 0.027 0.027 99.9 79: (ns/day) (hour/ns) -79: Performance: 45.376 0.529 +79: Performance: 54.998 0.436 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 79: @@ -183023,9 +183495,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.9 +79: Time: 0.026 0.026 99.9 79: (ns/day) (hour/ns) -79: Performance: 45.207 0.531 +79: Performance: 56.537 0.425 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 79: @@ -183074,12 +183546,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.033 0.033 99.9 +79: Time: 0.028 0.028 99.9 79: (ns/day) (hour/ns) -79: Performance: 44.011 0.545 +79: Performance: 51.874 0.463 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (189 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (200 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -183122,9 +183594,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.022 0.022 99.8 +79: Time: 0.015 0.015 99.8 79: (ns/day) (hour/ns) -79: Performance: 67.586 0.355 +79: Performance: 95.130 0.252 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -183166,9 +183638,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.020 0.021 99.8 +79: Time: 0.011 0.011 99.6 79: (ns/day) (hour/ns) -79: Performance: 71.599 0.335 +79: Performance: 132.900 0.181 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -183220,9 +183692,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.021 0.021 99.9 79: (ns/day) (hour/ns) -79: Performance: 60.578 0.396 +79: Performance: 69.916 0.343 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -183275,9 +183747,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.8 +79: Time: 0.028 0.028 99.9 79: (ns/day) (hour/ns) -79: Performance: 48.551 0.494 +79: Performance: 52.494 0.457 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 79: @@ -183330,9 +183802,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.8 +79: Time: 0.023 0.023 99.8 79: (ns/day) (hour/ns) -79: Performance: 50.475 0.475 +79: Performance: 62.869 0.382 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 79: @@ -183385,12 +183857,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.8 +79: Time: 0.030 0.031 99.8 79: (ns/day) (hour/ns) -79: Performance: 49.882 0.481 +79: Performance: 48.096 0.499 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (210 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (199 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -183441,9 +183913,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.020 0.020 99.8 +79: Time: 0.021 0.021 99.8 79: (ns/day) (hour/ns) -79: Performance: 72.213 0.332 +79: Performance: 69.129 0.347 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -183493,9 +183965,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.9 +79: Time: 0.020 0.020 99.8 79: (ns/day) (hour/ns) -79: Performance: 70.789 0.339 +79: Performance: 72.619 0.330 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -183547,9 +184019,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.022 0.022 99.9 +79: Time: 0.022 0.022 99.8 79: (ns/day) (hour/ns) -79: Performance: 67.775 0.354 +79: Performance: 66.047 0.363 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -183602,9 +184074,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.9 +79: Time: 0.026 0.026 99.8 79: (ns/day) (hour/ns) -79: Performance: 48.554 0.494 +79: Performance: 55.975 0.429 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 79: @@ -183657,9 +184129,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.9 +79: Time: 0.028 0.028 99.8 79: (ns/day) (hour/ns) -79: Performance: 50.126 0.479 +79: Performance: 52.274 0.459 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 79: @@ -183712,9 +184184,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.9 +79: Time: 0.025 0.025 99.8 79: (ns/day) (hour/ns) -79: Performance: 49.703 0.483 +79: Performance: 58.212 0.412 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (209 ms) @@ -183760,9 +184232,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.9 +79: Time: 0.015 0.015 99.8 79: (ns/day) (hour/ns) -79: Performance: 68.606 0.350 +79: Performance: 98.275 0.244 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -183804,9 +184276,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.9 +79: Time: 0.018 0.018 99.8 79: (ns/day) (hour/ns) -79: Performance: 70.878 0.339 +79: Performance: 82.017 0.293 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -183850,9 +184322,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.8 +79: Time: 0.022 0.022 99.7 79: (ns/day) (hour/ns) -79: Performance: 60.068 0.400 +79: Performance: 67.226 0.357 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -183897,9 +184369,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.8 +79: Time: 0.026 0.026 99.8 79: (ns/day) (hour/ns) -79: Performance: 50.518 0.475 +79: Performance: 57.109 0.420 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 79: @@ -183944,9 +184416,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.8 +79: Time: 0.027 0.027 99.8 79: (ns/day) (hour/ns) -79: Performance: 48.912 0.491 +79: Performance: 53.607 0.448 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 79: @@ -183991,12 +184463,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.8 +79: Time: 0.018 0.018 99.8 79: (ns/day) (hour/ns) -79: Performance: 48.848 0.491 +79: Performance: 80.440 0.298 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (212 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (210 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -184039,9 +184511,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.8 +79: Time: 0.019 0.019 99.8 79: (ns/day) (hour/ns) -79: Performance: 83.133 0.289 +79: Performance: 77.481 0.310 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184083,9 +184555,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.020 0.020 99.9 +79: Time: 0.019 0.019 99.8 79: (ns/day) (hour/ns) -79: Performance: 72.924 0.329 +79: Performance: 77.195 0.311 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184137,9 +184609,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.022 0.022 99.8 79: (ns/day) (hour/ns) -79: Performance: 60.702 0.395 +79: Performance: 66.791 0.359 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184194,7 +184666,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.031 0.031 99.9 79: (ns/day) (hour/ns) -79: Performance: 47.564 0.505 +79: Performance: 48.007 0.500 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 79: @@ -184247,9 +184719,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.033 0.033 99.9 +79: Time: 0.031 0.031 99.8 79: (ns/day) (hour/ns) -79: Performance: 45.090 0.532 +79: Performance: 46.992 0.511 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 79: @@ -184302,12 +184774,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.9 +79: Time: 0.029 0.029 99.8 79: (ns/day) (hour/ns) -79: Performance: 49.387 0.486 +79: Performance: 50.291 0.477 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (206 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (209 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -184356,9 +184828,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.022 0.022 99.7 +79: Time: 0.022 0.022 99.8 79: (ns/day) (hour/ns) -79: Performance: 67.400 0.356 +79: Performance: 67.263 0.357 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184406,9 +184878,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.020 0.020 99.8 +79: Time: 0.018 0.018 99.8 79: (ns/day) (hour/ns) -79: Performance: 72.285 0.332 +79: Performance: 80.042 0.300 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184468,7 +184940,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.025 0.025 99.8 79: (ns/day) (hour/ns) -79: Performance: 58.199 0.412 +79: Performance: 59.823 0.401 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184529,7 +185001,7 @@ 79: Core t (s) Wall t (s) (%) 79: Time: 0.031 0.031 99.8 79: (ns/day) (hour/ns) -79: Performance: 48.050 0.499 +79: Performance: 47.656 0.504 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 79: @@ -184588,9 +185060,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.8 +79: Time: 0.030 0.030 99.9 79: (ns/day) (hour/ns) -79: Performance: 48.221 0.498 +79: Performance: 48.783 0.492 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 79: @@ -184649,12 +185121,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.8 +79: Time: 0.023 0.023 99.8 79: (ns/day) (hour/ns) -79: Performance: 49.286 0.487 +79: Performance: 62.516 0.384 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (206 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (205 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -184697,9 +185169,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.8 +79: Time: 0.030 0.030 99.8 79: (ns/day) (hour/ns) -79: Performance: 70.452 0.341 +79: Performance: 49.156 0.488 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184741,9 +185213,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.8 +79: Time: 0.015 0.015 99.3 79: (ns/day) (hour/ns) -79: Performance: 71.235 0.337 +79: Performance: 95.208 0.252 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184787,9 +185259,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.8 +79: Time: 0.023 0.023 99.8 79: (ns/day) (hour/ns) -79: Performance: 60.154 0.399 +79: Performance: 63.958 0.375 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184834,9 +185306,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.9 +79: Time: 0.028 0.028 99.9 79: (ns/day) (hour/ns) -79: Performance: 48.670 0.493 +79: Performance: 51.676 0.464 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 79: @@ -184881,9 +185353,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.9 +79: Time: 0.031 0.031 99.8 79: (ns/day) (hour/ns) -79: Performance: 50.677 0.474 +79: Performance: 48.020 0.500 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 79: @@ -184928,18 +185400,18 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.031 0.031 99.9 +79: Time: 0.028 0.028 99.9 79: (ns/day) (hour/ns) -79: Performance: 47.958 0.500 +79: Performance: 52.591 0.456 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (209 ms) -79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4744 ms total) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (216 ms) +79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4469 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 25 tests from 1 test suite ran. (4770 ms total) +79: [==========] 25 tests from 1 test suite ran. (4534 ms total) 79: [ PASSED ] 25 tests. -79/87 Test #79: MdrunCoordinationCouplingTests1Rank ....... Passed 4.78 sec +79/87 Test #79: MdrunCoordinationCouplingTests1Rank ....... Passed 4.56 sec test 80 Start 80: MdrunCoordinationCouplingTests2Ranks @@ -185000,18 +185472,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.4%. +80: Average load imbalance: 1.9%. 80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 69 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 199.5 +80: Time: 0.077 0.043 178.6 80: (ns/day) (hour/ns) -80: Performance: 104.650 0.229 +80: Performance: 34.222 0.701 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185062,18 +185534,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 4.6%. -80: The balanceable part of the MD step is 32%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.5%. +80: Average load imbalance: 2.7%. +80: The balanceable part of the MD step is 1%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.0%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 70 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.009 198.7 +80: Time: 0.112 0.056 199.8 80: (ns/day) (hour/ns) -80: Performance: 162.742 0.147 +80: Performance: 26.168 0.917 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185133,20 +185605,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 9.5%. -80: The balanceable part of the MD step is 36%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.5%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 0.5%. +80: The balanceable part of the MD step is 1%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.0%. 80: 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 71 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.017 0.009 199.3 +80: Time: 0.035 0.017 199.6 80: (ns/day) (hour/ns) -80: Performance: 168.797 0.142 +80: Performance: 84.903 0.283 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185208,9 +185679,9 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 8.1%. +80: Average load imbalance: 9.7%. 80: The balanceable part of the MD step is 36%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.9%. +80: Part of the total run time spent waiting due to load imbalance: 3.5%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: @@ -185218,9 +185689,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.012 199.4 +80: Time: 0.031 0.016 199.4 80: (ns/day) (hour/ns) -80: Performance: 119.470 0.201 +80: Performance: 94.743 0.253 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: @@ -185283,7 +185754,7 @@ 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. 80: Average load imbalance: 5.2%. -80: The balanceable part of the MD step is 35%, load imbalance is computed from this. +80: The balanceable part of the MD step is 34%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 1.8%. 80: 80: @@ -185291,9 +185762,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.6 +80: Time: 0.026 0.013 199.2 80: (ns/day) (hour/ns) -80: Performance: 62.426 0.384 +80: Performance: 111.519 0.215 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: @@ -185355,22 +185826,22 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 10.4%. -80: The balanceable part of the MD step is 36%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.7%. +80: Average load imbalance: 7.0%. +80: The balanceable part of the MD step is 34%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.4%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 54 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.048 0.024 199.7 +80: Time: 0.044 0.022 199.5 80: (ns/day) (hour/ns) -80: Performance: 61.132 0.393 +80: Performance: 66.694 0.360 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (134 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (538 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -185429,19 +185900,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.4%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 4.1%. 80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.7%. +80: Part of the total run time spent waiting due to load imbalance: 2.1%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 54 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 199.4 +80: Time: 0.029 0.015 199.0 80: (ns/day) (hour/ns) -80: Performance: 99.240 0.242 +80: Performance: 99.400 0.241 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185500,18 +185972,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: Average load imbalance: 3.3%. +80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.5%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.014 199.5 +80: Time: 0.016 0.008 199.2 80: (ns/day) (hour/ns) -80: Performance: 101.785 0.236 +80: Performance: 182.455 0.132 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185572,19 +186044,19 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 6.7%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.9%. +80: Average load imbalance: 5.0%. +80: The balanceable part of the MD step is 41%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.0%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 75 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.038 0.019 199.5 +80: Time: 0.035 0.037 93.2 80: (ns/day) (hour/ns) -80: Performance: 77.130 0.311 +80: Performance: 39.244 0.612 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185645,20 +186117,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 8.7%. +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.3%. 80: The balanceable part of the MD step is 40%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.5%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: Part of the total run time spent waiting due to load imbalance: 1.3%. 80: 80: 80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.5 +80: Time: 0.031 0.016 199.5 80: (ns/day) (hour/ns) -80: Performance: 61.824 0.388 +80: Performance: 93.775 0.256 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: @@ -185719,20 +186190,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 8.2%. -80: The balanceable part of the MD step is 40%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.3%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 4.8%. +80: The balanceable part of the MD step is 41%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.9%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 67 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.6 +80: Time: 0.038 0.020 185.5 80: (ns/day) (hour/ns) -80: Performance: 63.555 0.378 +80: Performance: 72.205 0.332 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: @@ -185793,23 +186263,22 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 7.7%. -80: The balanceable part of the MD step is 39%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.0%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 2.5%. +80: The balanceable part of the MD step is 41%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.023 199.6 +80: Time: 0.022 0.011 199.3 80: (ns/day) (hour/ns) -80: Performance: 62.559 0.384 +80: Performance: 134.640 0.178 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (175 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (599 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -185860,20 +186329,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 4.4%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.1%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.3%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.7%. 80: 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 54 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.031 0.015 199.2 +80: Time: 0.038 0.019 199.4 80: (ns/day) (hour/ns) -80: Performance: 94.881 0.253 +80: Performance: 76.411 0.314 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185924,18 +186392,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.7%. -80: The balanceable part of the MD step is 47%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.8%. +80: Average load imbalance: 2.6%. +80: The balanceable part of the MD step is 48%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.013 199.5 +80: Time: 0.015 0.007 198.9 80: (ns/day) (hour/ns) -80: Performance: 109.554 0.219 +80: Performance: 195.948 0.122 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185987,20 +186455,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 4.9%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.1%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.9%. +80: The balanceable part of the MD step is 42%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.214 0.107 199.9 +80: Time: 0.015 0.007 197.8 80: (ns/day) (hour/ns) -80: Performance: 13.743 1.746 +80: Performance: 197.550 0.121 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186054,18 +186521,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 4.3%. -80: The balanceable part of the MD step is 45%, load imbalance is computed from this. +80: Average load imbalance: 4.7%. +80: The balanceable part of the MD step is 40%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 1.9%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 54 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.048 0.024 199.7 +80: Time: 0.031 0.015 199.3 80: (ns/day) (hour/ns) -80: Performance: 61.269 0.392 +80: Performance: 95.644 0.251 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: @@ -186118,20 +186585,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 6.0%. +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 4.2%. 80: The balanceable part of the MD step is 41%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.4%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: Part of the total run time spent waiting due to load imbalance: 1.7%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.5 +80: Time: 0.021 0.011 198.9 80: (ns/day) (hour/ns) -80: Performance: 63.265 0.379 +80: Performance: 137.378 0.175 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: @@ -186184,23 +186650,22 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 7.9%. -80: The balanceable part of the MD step is 42%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.4%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.6%. +80: The balanceable part of the MD step is 41%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.5%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.6 +80: Time: 0.020 0.010 199.1 80: (ns/day) (hour/ns) -80: Performance: 63.605 0.377 +80: Performance: 145.302 0.165 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (266 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (300 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -186252,18 +186717,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.0%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.6%. +80: Average load imbalance: 2.2%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: 80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.014 199.3 +80: Time: 0.022 0.011 199.3 80: (ns/day) (hour/ns) -80: Performance: 101.878 0.236 +80: Performance: 130.481 0.184 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186313,20 +186778,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 4.7%. -80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.4%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 2.2%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.015 199.4 +80: Time: 0.016 0.008 198.5 80: (ns/day) (hour/ns) -80: Performance: 100.174 0.240 +80: Performance: 180.090 0.133 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186378,20 +186842,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 10.1%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 4.4%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.7%. +80: The balanceable part of the MD step is 42%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 80 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.034 0.017 199.5 +80: Time: 0.042 0.021 199.0 80: (ns/day) (hour/ns) -80: Performance: 85.360 0.281 +80: Performance: 68.989 0.348 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186445,9 +186908,9 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 4.9%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.1%. +80: Average load imbalance: 5.0%. +80: The balanceable part of the MD step is 41%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.0%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: @@ -186455,9 +186918,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.5 +80: Time: 0.021 0.011 199.2 80: (ns/day) (hour/ns) -80: Performance: 62.016 0.387 +80: Performance: 136.864 0.175 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: @@ -186510,20 +186973,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 6.9%. -80: The balanceable part of the MD step is 39%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.7%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.0%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.3%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 54 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.5 +80: Time: 0.023 0.012 199.3 80: (ns/day) (hour/ns) -80: Performance: 63.091 0.380 +80: Performance: 126.193 0.190 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: @@ -186577,9 +187039,9 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 6.1%. -80: The balanceable part of the MD step is 40%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.5%. +80: Average load imbalance: 5.9%. +80: The balanceable part of the MD step is 41%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.4%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: @@ -186587,12 +187049,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 199.6 +80: Time: 0.034 0.017 199.4 80: (ns/day) (hour/ns) -80: Performance: 65.071 0.369 +80: Performance: 86.514 0.277 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (175 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (391 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -186637,13 +187099,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 199.2 +80: Time: 0.023 0.012 199.2 80: (ns/day) (hour/ns) -80: Performance: 103.135 0.233 +80: Performance: 127.064 0.189 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186687,13 +187149,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.014 199.6 +80: Time: 0.017 0.009 199.2 80: (ns/day) (hour/ns) -80: Performance: 102.325 0.235 +80: Performance: 168.460 0.142 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186747,13 +187209,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 54 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.034 0.017 199.3 +80: Time: 0.030 0.015 199.4 80: (ns/day) (hour/ns) -80: Performance: 86.147 0.279 +80: Performance: 98.650 0.243 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186808,13 +187270,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 77 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.044 0.022 199.6 +80: Time: 0.050 0.045 111.2 80: (ns/day) (hour/ns) -80: Performance: 65.979 0.364 +80: Performance: 32.649 0.735 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: @@ -186873,9 +187335,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 199.5 +80: Time: 0.020 0.010 199.2 80: (ns/day) (hour/ns) -80: Performance: 64.821 0.370 +80: Performance: 143.689 0.167 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: @@ -186930,16 +187392,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 63 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.022 199.6 +80: Time: 0.030 0.015 199.3 80: (ns/day) (hour/ns) -80: Performance: 65.856 0.364 +80: Performance: 97.328 0.247 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (176 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (367 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -186996,9 +187458,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.015 199.5 +80: Time: 0.041 0.020 199.5 80: (ns/day) (hour/ns) -80: Performance: 101.251 0.237 +80: Performance: 72.133 0.333 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187050,13 +187512,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.014 199.3 +80: Time: 0.014 0.007 198.9 80: (ns/day) (hour/ns) -80: Performance: 102.222 0.235 +80: Performance: 205.727 0.117 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187110,13 +187572,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.034 0.017 199.5 +80: Time: 0.016 0.008 199.0 80: (ns/day) (hour/ns) -80: Performance: 87.361 0.275 +80: Performance: 185.904 0.129 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187175,9 +187637,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.036 0.018 199.4 +80: Time: 0.019 0.010 199.3 80: (ns/day) (hour/ns) -80: Performance: 80.326 0.299 +80: Performance: 154.521 0.155 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: @@ -187232,13 +187694,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 71 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.048 0.024 199.6 +80: Time: 0.041 0.022 182.6 80: (ns/day) (hour/ns) -80: Performance: 61.057 0.393 +80: Performance: 65.360 0.367 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: @@ -187297,12 +187759,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.023 199.6 +80: Time: 0.020 0.010 199.0 80: (ns/day) (hour/ns) -80: Performance: 62.989 0.381 +80: Performance: 148.686 0.161 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (179 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (180 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -187351,9 +187813,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 199.0 +80: Time: 0.020 0.010 199.3 80: (ns/day) (hour/ns) -80: Performance: 119.741 0.200 +80: Performance: 143.416 0.167 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187397,13 +187859,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 74 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.025 0.013 199.4 +80: Time: 0.050 0.041 122.2 80: (ns/day) (hour/ns) -80: Performance: 115.137 0.208 +80: Performance: 35.768 0.671 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187449,13 +187911,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 56 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.017 199.4 +80: Time: 0.030 0.015 199.4 80: (ns/day) (hour/ns) -80: Performance: 84.637 0.284 +80: Performance: 98.603 0.243 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187502,13 +187964,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 54 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.6 +80: Time: 0.030 0.015 199.1 80: (ns/day) (hour/ns) -80: Performance: 62.358 0.385 +80: Performance: 98.285 0.244 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: @@ -187555,13 +188017,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 53 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.048 0.024 199.6 +80: Time: 0.071 0.035 199.6 80: (ns/day) (hour/ns) -80: Performance: 61.722 0.389 +80: Performance: 41.426 0.579 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: @@ -187608,16 +188070,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.023 199.6 +80: Time: 0.029 0.014 199.5 80: (ns/day) (hour/ns) -80: Performance: 62.847 0.382 +80: Performance: 102.237 0.235 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (171 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (248 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -187662,13 +188124,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 72 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 199.2 +80: Time: 0.047 0.028 171.0 80: (ns/day) (hour/ns) -80: Performance: 97.522 0.246 +80: Performance: 53.268 0.451 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187712,13 +188174,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 53 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.014 199.4 +80: Time: 0.030 0.015 199.4 80: (ns/day) (hour/ns) -80: Performance: 108.139 0.222 +80: Performance: 98.312 0.244 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187764,13 +188226,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.034 0.017 199.3 +80: Time: 0.025 0.013 199.2 80: (ns/day) (hour/ns) -80: Performance: 86.242 0.278 +80: Performance: 115.022 0.209 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187821,9 +188283,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.051 0.025 199.6 +80: Time: 0.035 0.018 199.3 80: (ns/day) (hour/ns) -80: Performance: 57.667 0.416 +80: Performance: 82.770 0.290 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: @@ -187870,13 +188332,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 56 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 199.5 +80: Time: 0.038 0.019 199.5 80: (ns/day) (hour/ns) -80: Performance: 64.491 0.372 +80: Performance: 76.695 0.313 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: @@ -187927,12 +188389,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.4 +80: Time: 0.035 0.018 199.4 80: (ns/day) (hour/ns) -80: Performance: 63.496 0.378 +80: Performance: 82.767 0.290 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (177 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (607 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -187986,9 +188448,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 199.4 +80: Time: 0.042 0.021 199.5 80: (ns/day) (hour/ns) -80: Performance: 97.492 0.246 +80: Performance: 69.090 0.347 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188037,13 +188499,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 71 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.014 199.4 +80: Time: 0.037 0.024 156.4 80: (ns/day) (hour/ns) -80: Performance: 102.298 0.235 +80: Performance: 62.168 0.386 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188106,9 +188568,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.017 199.5 +80: Time: 0.034 0.017 199.4 80: (ns/day) (hour/ns) -80: Performance: 84.289 0.285 +80: Performance: 85.560 0.281 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188172,9 +188634,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.5 +80: Time: 0.034 0.017 199.4 80: (ns/day) (hour/ns) -80: Performance: 62.036 0.387 +80: Performance: 86.249 0.278 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: @@ -188238,9 +188700,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.3 +80: Time: 0.033 0.016 199.5 80: (ns/day) (hour/ns) -80: Performance: 63.725 0.377 +80: Performance: 89.047 0.270 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: @@ -188300,16 +188762,20 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 15 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: +80: NOTE: 60 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.2 +80: Time: 0.056 0.032 176.0 80: (ns/day) (hour/ns) -80: Performance: 63.417 0.378 +80: Performance: 46.459 0.517 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (176 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (595 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -188367,13 +188833,17 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 18 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: 80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.014 198.7 +80: Time: 0.039 0.020 199.2 80: (ns/day) (hour/ns) -80: Performance: 106.996 0.224 +80: Performance: 75.284 0.319 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188430,13 +188900,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 199.2 +80: Time: 0.020 0.010 198.8 80: (ns/day) (hour/ns) -80: Performance: 103.787 0.231 +80: Performance: 146.204 0.164 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188495,13 +188965,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 52 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.034 0.017 199.3 +80: Time: 0.028 0.014 199.1 80: (ns/day) (hour/ns) -80: Performance: 86.770 0.277 +80: Performance: 103.948 0.231 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188561,13 +189031,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 66 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.5 +80: Time: 0.042 0.031 135.2 80: (ns/day) (hour/ns) -80: Performance: 63.034 0.381 +80: Performance: 47.514 0.505 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: @@ -188627,13 +189097,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 62 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.023 199.5 +80: Time: 0.048 0.025 191.3 80: (ns/day) (hour/ns) -80: Performance: 62.662 0.383 +80: Performance: 58.633 0.409 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: @@ -188697,12 +189167,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.044 0.022 199.5 +80: Time: 0.022 0.011 199.3 80: (ns/day) (hour/ns) -80: Performance: 66.321 0.362 +80: Performance: 135.816 0.177 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (176 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (244 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -188752,13 +189222,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 55 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.014 199.3 +80: Time: 0.038 0.019 199.3 80: (ns/day) (hour/ns) -80: Performance: 107.996 0.222 +80: Performance: 76.851 0.312 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188807,13 +189277,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 54 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.031 0.015 199.1 +80: Time: 0.030 0.015 199.4 80: (ns/day) (hour/ns) -80: Performance: 94.872 0.253 +80: Performance: 97.087 0.247 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188868,9 +189338,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.017 199.3 +80: Time: 0.015 0.007 198.8 80: (ns/day) (hour/ns) -80: Performance: 84.181 0.285 +80: Performance: 200.159 0.120 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188922,13 +189392,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 74 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 199.5 +80: Time: 0.047 0.049 94.9 80: (ns/day) (hour/ns) -80: Performance: 64.462 0.372 +80: Performance: 29.711 0.808 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: @@ -188984,9 +189454,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.4 +80: Time: 0.035 0.017 199.4 80: (ns/day) (hour/ns) -80: Performance: 63.779 0.376 +80: Performance: 84.619 0.284 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: @@ -189038,16 +189508,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 58 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.4 +80: Time: 0.030 0.015 199.5 80: (ns/day) (hour/ns) -80: Performance: 64.359 0.373 +80: Performance: 96.974 0.247 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (173 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (282 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -189097,13 +189567,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 55 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.042 0.021 199.4 +80: Time: 0.038 0.019 199.6 80: (ns/day) (hour/ns) -80: Performance: 70.256 0.342 +80: Performance: 76.925 0.312 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189152,13 +189622,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 54 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.018 0.009 198.8 +80: Time: 0.030 0.015 199.4 80: (ns/day) (hour/ns) -80: Performance: 164.219 0.146 +80: Performance: 97.555 0.246 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189213,9 +189683,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.034 0.017 199.4 +80: Time: 0.032 0.016 199.4 80: (ns/day) (hour/ns) -80: Performance: 85.183 0.282 +80: Performance: 92.918 0.258 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189267,13 +189737,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 53 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 199.5 +80: Time: 0.037 0.018 199.3 80: (ns/day) (hour/ns) -80: Performance: 64.802 0.370 +80: Performance: 79.406 0.302 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: @@ -189325,13 +189795,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 69 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.5 +80: Time: 0.042 0.025 168.2 80: (ns/day) (hour/ns) -80: Performance: 63.114 0.380 +80: Performance: 58.885 0.408 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: @@ -189383,16 +189853,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 199.6 +80: Time: 0.033 0.017 199.3 80: (ns/day) (hour/ns) -80: Performance: 64.717 0.371 +80: Performance: 88.885 0.270 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (175 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (334 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -189437,13 +189907,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.034 0.017 199.5 +80: Time: 0.022 0.011 199.2 80: (ns/day) (hour/ns) -80: Performance: 85.839 0.280 +80: Performance: 132.129 0.182 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189487,13 +189957,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.022 0.011 199.1 +80: Time: 0.016 0.008 199.1 80: (ns/day) (hour/ns) -80: Performance: 135.421 0.177 +80: Performance: 185.736 0.129 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189547,13 +190017,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.033 0.017 199.6 +80: Time: 0.015 0.007 199.3 80: (ns/day) (hour/ns) -80: Performance: 87.561 0.274 +80: Performance: 197.044 0.122 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189608,13 +190078,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 52 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.6 +80: Time: 0.038 0.019 199.3 80: (ns/day) (hour/ns) -80: Performance: 62.484 0.384 +80: Performance: 76.742 0.313 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: @@ -189669,13 +190139,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 66 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.6 +80: Time: 0.035 0.017 199.1 80: (ns/day) (hour/ns) -80: Performance: 62.346 0.385 +80: Performance: 84.615 0.284 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: @@ -189734,12 +190204,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.023 199.6 +80: Time: 0.043 0.022 199.5 80: (ns/day) (hour/ns) -80: Performance: 62.876 0.382 +80: Performance: 67.897 0.353 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (175 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (267 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -189792,13 +190262,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 199.4 +80: Time: 0.039 0.020 199.2 80: (ns/day) (hour/ns) -80: Performance: 98.261 0.244 +80: Performance: 74.635 0.322 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189850,13 +190320,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.014 199.4 +80: Time: 0.027 0.014 199.2 80: (ns/day) (hour/ns) -80: Performance: 108.515 0.221 +80: Performance: 107.486 0.223 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189914,9 +190384,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.033 0.016 199.4 +80: Time: 0.028 0.014 199.5 80: (ns/day) (hour/ns) -80: Performance: 89.263 0.269 +80: Performance: 105.933 0.227 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189971,13 +190441,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 72 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.5 +80: Time: 0.072 0.036 199.5 80: (ns/day) (hour/ns) -80: Performance: 63.915 0.375 +80: Performance: 40.851 0.588 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 80: @@ -190036,9 +190506,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.022 199.5 +80: Time: 0.031 0.015 199.4 80: (ns/day) (hour/ns) -80: Performance: 65.496 0.366 +80: Performance: 95.232 0.252 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 80: @@ -190097,12 +190567,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.4 +80: Time: 0.035 0.018 199.6 80: (ns/day) (hour/ns) -80: Performance: 64.301 0.373 +80: Performance: 82.943 0.289 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (176 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (1145 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -190147,13 +190617,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.028 0.014 199.5 +80: Time: 0.026 0.013 198.6 80: (ns/day) (hour/ns) -80: Performance: 106.122 0.226 +80: Performance: 113.006 0.212 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190197,13 +190667,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.027 0.013 199.6 +80: Time: 0.033 0.016 199.3 80: (ns/day) (hour/ns) -80: Performance: 110.056 0.218 +80: Performance: 89.454 0.268 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190249,13 +190719,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.017 199.6 +80: Time: 0.019 0.010 198.9 80: (ns/day) (hour/ns) -80: Performance: 84.561 0.284 +80: Performance: 150.880 0.159 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190302,13 +190772,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.7 +80: Time: 0.028 0.014 199.1 80: (ns/day) (hour/ns) -80: Performance: 62.289 0.385 +80: Performance: 105.922 0.227 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 80: @@ -190355,13 +190825,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.6 +80: Time: 0.023 0.011 199.3 80: (ns/day) (hour/ns) -80: Performance: 63.157 0.380 +80: Performance: 129.271 0.186 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 80: @@ -190408,16 +190878,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.048 0.024 199.6 +80: Time: 0.023 0.012 199.0 80: (ns/day) (hour/ns) -80: Performance: 60.619 0.396 +80: Performance: 127.547 0.188 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (175 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (1192 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -190462,13 +190932,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 199.5 +80: Time: 0.029 0.015 199.2 80: (ns/day) (hour/ns) -80: Performance: 96.949 0.248 +80: Performance: 101.085 0.237 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190512,13 +190982,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 199.5 +80: Time: 0.017 0.009 198.9 80: (ns/day) (hour/ns) -80: Performance: 97.516 0.246 +80: Performance: 168.090 0.143 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190564,13 +191034,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.017 199.6 +80: Time: 0.018 0.009 199.2 80: (ns/day) (hour/ns) -80: Performance: 84.134 0.285 +80: Performance: 158.854 0.151 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190617,13 +191087,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.6 +80: Time: 0.026 0.013 198.0 80: (ns/day) (hour/ns) -80: Performance: 63.500 0.378 +80: Performance: 112.360 0.214 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 80: @@ -190674,9 +191144,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.022 199.6 +80: Time: 0.044 0.022 199.3 80: (ns/day) (hour/ns) -80: Performance: 65.360 0.367 +80: Performance: 66.211 0.362 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 80: @@ -190723,16 +191193,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.6 +80: Time: 0.043 0.022 199.3 80: (ns/day) (hour/ns) -80: Performance: 63.557 0.378 +80: Performance: 67.367 0.356 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (176 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (135 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -190784,15 +191254,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.7%. -80: The balanceable part of the MD step is 57%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.6%. +80: Average load imbalance: 2.5%. +80: The balanceable part of the MD step is 60%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.5%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.042 0.021 199.1 +80: Time: 0.037 0.019 198.6 80: (ns/day) (hour/ns) -80: Performance: 69.052 0.348 +80: Performance: 78.187 0.307 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190843,15 +191313,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.9%. +80: Average load imbalance: 1.6%. 80: The balanceable part of the MD step is 56%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.6%. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.082 0.041 199.5 +80: Time: 0.040 0.020 198.7 80: (ns/day) (hour/ns) -80: Performance: 35.808 0.670 +80: Performance: 73.439 0.327 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190911,17 +191381,16 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 6.9%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.0%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.7%. +80: The balanceable part of the MD step is 48%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.8%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.2 +80: Time: 2.141 1.071 200.0 80: (ns/day) (hour/ns) -80: Performance: 62.386 0.385 +80: Performance: 1.372 17.495 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190983,16 +191452,28 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 6.3%. -80: The balanceable part of the MD step is 40%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.5%. +80: Average load imbalance: 98.1%. +80: The balanceable part of the MD step is 13%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 12.4%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: +80: NOTE: 12.4 % of the available CPU time was lost due to load imbalance +80: in the domain decomposition. +80: You can consider manually changing the decomposition (option -dd); +80: e.g. by using fewer domains along the box dimension in which there is +80: considerable inhomogeneity in the simulated system. +80: +80: NOTE: 26 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: +80: NOTE: 23 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.057 0.029 199.4 +80: Time: 0.329 0.165 199.9 80: (ns/day) (hour/ns) -80: Performance: 51.457 0.466 +80: Performance: 8.923 2.690 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 80: @@ -191054,16 +191535,16 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 5.8%. +80: Average load imbalance: 7.0%. 80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.5%. +80: Part of the total run time spent waiting due to load imbalance: 3.0%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.058 0.029 199.3 +80: Time: 0.032 0.016 198.8 80: (ns/day) (hour/ns) -80: Performance: 50.515 0.475 +80: Performance: 91.779 0.261 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 80: @@ -191125,19 +191606,19 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 8.1%. -80: The balanceable part of the MD step is 41%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.3%. +80: Average load imbalance: 7.9%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.4%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.059 0.029 199.4 +80: Time: 0.047 0.024 198.7 80: (ns/day) (hour/ns) -80: Performance: 49.875 0.481 +80: Performance: 62.385 0.385 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (232 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (1616 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -191197,15 +191678,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.4%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.8%. +80: Average load imbalance: 2.8%. +80: The balanceable part of the MD step is 57%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: 80: +80: NOTE: 40 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.041 0.021 199.2 +80: Time: 0.070 0.035 199.1 80: (ns/day) (hour/ns) -80: Performance: 71.357 0.336 +80: Performance: 41.631 0.576 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191263,17 +191747,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 7.0%. -80: The balanceable part of the MD step is 56%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.9%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 2.2%. +80: The balanceable part of the MD step is 57%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: 80: +80: NOTE: 7 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.040 0.020 199.3 +80: Time: 0.040 0.020 199.0 80: (ns/day) (hour/ns) -80: Performance: 72.930 0.329 +80: Performance: 73.772 0.325 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191333,17 +191819,16 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 7.1%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.8%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 1.9%. +80: The balanceable part of the MD step is 38%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.3 +80: Time: 0.032 0.016 197.9 80: (ns/day) (hour/ns) -80: Performance: 64.153 0.374 +80: Performance: 89.928 0.267 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191404,16 +191889,25 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.6%. -80: The balanceable part of the MD step is 47%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.7%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 10.7%. +80: The balanceable part of the MD step is 65%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 7.0%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: +80: NOTE: 7.0 % of the available CPU time was lost due to load imbalance +80: in the domain decomposition. +80: You can consider manually changing the decomposition (option -dd); +80: e.g. by using fewer domains along the box dimension in which there is +80: considerable inhomogeneity in the simulated system. +80: +80: NOTE: 52 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 199.6 +80: Time: 1.969 0.985 200.0 80: (ns/day) (hour/ns) -80: Performance: 49.259 0.487 +80: Performance: 1.491 16.092 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 80: @@ -191474,17 +191968,16 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 5.5%. +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 0.8%. 80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.6%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: Part of the total run time spent waiting due to load imbalance: 0.4%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.058 0.029 199.6 +80: Time: 0.047 0.024 199.0 80: (ns/day) (hour/ns) -80: Performance: 50.247 0.478 +80: Performance: 61.790 0.388 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 80: @@ -191545,19 +192038,28 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. -80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 10.6%. +80: The balanceable part of the MD step is 60%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 6.3%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: +80: NOTE: 6.3 % of the available CPU time was lost due to load imbalance +80: in the domain decomposition. +80: You can consider manually changing the decomposition (option -dd); +80: e.g. by using fewer domains along the box dimension in which there is +80: considerable inhomogeneity in the simulated system. +80: +80: NOTE: 46 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.063 0.031 199.5 +80: Time: 1.656 0.838 197.6 80: (ns/day) (hour/ns) -80: Performance: 46.762 0.513 +80: Performance: 1.753 13.688 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (211 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (2756 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -191609,15 +192111,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.1%. -80: The balanceable part of the MD step is 57%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 1.3%. +80: The balanceable part of the MD step is 60%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.041 0.021 199.5 +80: Time: 0.049 0.025 199.2 80: (ns/day) (hour/ns) -80: Performance: 71.275 0.337 +80: Performance: 59.494 0.403 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191667,17 +192169,16 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 5.6%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.0%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.2%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.7%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.043 0.021 199.4 +80: Time: 0.031 0.015 198.7 80: (ns/day) (hour/ns) -80: Performance: 68.621 0.350 +80: Performance: 94.790 0.253 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191730,15 +192231,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.1%. -80: The balanceable part of the MD step is 49%, load imbalance is computed from this. +80: Average load imbalance: 2.9%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 1.5%. 80: 80: +80: NOTE: 51 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.3 +80: Time: 0.113 0.057 199.3 80: (ns/day) (hour/ns) -80: Performance: 61.792 0.388 +80: Performance: 25.975 0.924 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191792,16 +192296,16 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 6.2%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.0%. +80: Average load imbalance: 5.7%. +80: The balanceable part of the MD step is 50%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.8%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.059 0.029 199.6 +80: Time: 0.049 0.025 199.6 80: (ns/day) (hour/ns) -80: Performance: 49.985 0.480 +80: Performance: 59.445 0.404 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 80: @@ -191855,15 +192359,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.5%. -80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Average load imbalance: 2.8%. +80: The balanceable part of the MD step is 49%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: +80: NOTE: 41 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.061 0.031 199.5 +80: Time: 0.146 0.091 159.8 80: (ns/day) (hour/ns) -80: Performance: 47.653 0.504 +80: Performance: 16.081 1.492 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 80: @@ -191917,18 +192424,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.8%. -80: The balanceable part of the MD step is 45%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.7%. +80: Average load imbalance: 1.9%. +80: The balanceable part of the MD step is 48%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: +80: NOTE: 43 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 199.5 +80: Time: 0.134 0.067 199.4 80: (ns/day) (hour/ns) -80: Performance: 48.836 0.491 +80: Performance: 21.833 1.099 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (214 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (1285 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -191974,9 +192484,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.042 0.021 199.3 +80: Time: 0.067 0.034 198.8 80: (ns/day) (hour/ns) -80: Performance: 70.434 0.341 +80: Performance: 43.307 0.554 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192021,9 +192531,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.042 0.021 199.3 +80: Time: 0.024 0.012 196.2 80: (ns/day) (hour/ns) -80: Performance: 69.412 0.346 +80: Performance: 118.388 0.203 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192078,9 +192588,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.4 +80: Time: 0.024 0.012 196.0 80: (ns/day) (hour/ns) -80: Performance: 62.083 0.387 +80: Performance: 119.856 0.200 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192136,9 +192646,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.057 0.029 199.5 +80: Time: 0.030 0.015 197.6 80: (ns/day) (hour/ns) -80: Performance: 51.393 0.467 +80: Performance: 95.864 0.250 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 80: @@ -192194,9 +192704,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.056 0.028 199.5 +80: Time: 0.029 0.014 197.8 80: (ns/day) (hour/ns) -80: Performance: 52.009 0.461 +80: Performance: 101.622 0.236 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 80: @@ -192252,12 +192762,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.059 0.029 199.4 +80: Time: 0.026 0.013 198.2 80: (ns/day) (hour/ns) -80: Performance: 49.942 0.481 +80: Performance: 110.084 0.218 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (212 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (311 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -192311,9 +192821,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.041 0.021 199.4 +80: Time: 0.038 0.019 199.0 80: (ns/day) (hour/ns) -80: Performance: 70.809 0.339 +80: Performance: 76.483 0.314 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192366,9 +192876,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.041 0.020 199.3 +80: Time: 0.028 0.014 198.1 80: (ns/day) (hour/ns) -80: Performance: 71.870 0.334 +80: Performance: 105.262 0.228 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192423,9 +192933,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.4 +80: Time: 0.027 0.013 197.8 80: (ns/day) (hour/ns) -80: Performance: 64.079 0.375 +80: Performance: 108.950 0.220 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192481,9 +192991,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 199.5 +80: Time: 0.058 0.029 198.5 80: (ns/day) (hour/ns) -80: Performance: 49.057 0.489 +80: Performance: 49.943 0.481 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 80: @@ -192539,9 +193049,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.059 0.030 199.5 +80: Time: 0.056 0.028 199.2 80: (ns/day) (hour/ns) -80: Performance: 49.261 0.487 +80: Performance: 52.130 0.460 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 80: @@ -192597,12 +193107,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.058 0.029 199.4 +80: Time: 0.058 0.029 199.2 80: (ns/day) (hour/ns) -80: Performance: 50.300 0.477 +80: Performance: 50.322 0.477 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (211 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (193 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -192648,9 +193158,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.042 0.021 199.4 +80: Time: 0.036 0.018 198.9 80: (ns/day) (hour/ns) -80: Performance: 69.576 0.345 +80: Performance: 80.657 0.298 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192695,9 +193205,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.040 0.020 199.2 +80: Time: 0.033 0.016 198.2 80: (ns/day) (hour/ns) -80: Performance: 72.764 0.330 +80: Performance: 89.589 0.268 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192744,9 +193254,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.049 0.025 199.1 +80: Time: 0.044 0.022 198.7 80: (ns/day) (hour/ns) -80: Performance: 59.421 0.404 +80: Performance: 65.787 0.365 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192794,9 +193304,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.058 0.029 199.1 +80: Time: 0.057 0.029 199.0 80: (ns/day) (hour/ns) -80: Performance: 50.543 0.475 +80: Performance: 50.946 0.471 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 80: @@ -192844,9 +193354,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.058 0.029 199.4 +80: Time: 0.059 0.029 199.1 80: (ns/day) (hour/ns) -80: Performance: 50.194 0.478 +80: Performance: 49.866 0.481 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 80: @@ -192894,12 +193404,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 199.4 +80: Time: 0.050 0.025 199.0 80: (ns/day) (hour/ns) -80: Performance: 48.471 0.495 +80: Performance: 58.459 0.411 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (214 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (211 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -192945,9 +193455,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.040 0.020 199.2 +80: Time: 0.039 0.020 198.6 80: (ns/day) (hour/ns) -80: Performance: 73.402 0.327 +80: Performance: 74.974 0.320 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192992,9 +193502,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.040 0.020 199.0 +80: Time: 0.032 0.016 198.6 80: (ns/day) (hour/ns) -80: Performance: 72.291 0.332 +80: Performance: 90.980 0.264 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193049,9 +193559,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 199.2 +80: Time: 0.043 0.022 198.9 80: (ns/day) (hour/ns) -80: Performance: 63.195 0.380 +80: Performance: 68.131 0.352 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193107,9 +193617,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.058 0.029 199.3 +80: Time: 0.053 0.027 198.8 80: (ns/day) (hour/ns) -80: Performance: 50.509 0.475 +80: Performance: 55.088 0.436 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 80: @@ -193165,9 +193675,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.058 0.029 199.3 +80: Time: 0.058 0.029 199.0 80: (ns/day) (hour/ns) -80: Performance: 50.865 0.472 +80: Performance: 50.130 0.479 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 80: @@ -193223,12 +193733,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 199.3 +80: Time: 0.057 0.029 199.0 80: (ns/day) (hour/ns) -80: Performance: 48.942 0.490 +80: Performance: 51.071 0.470 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (211 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (212 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -193280,9 +193790,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.041 0.021 198.9 +80: Time: 0.041 0.021 197.8 80: (ns/day) (hour/ns) -80: Performance: 70.532 0.340 +80: Performance: 71.220 0.337 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193333,9 +193843,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.040 0.020 198.5 +80: Time: 0.036 0.018 197.6 80: (ns/day) (hour/ns) -80: Performance: 72.782 0.330 +80: Performance: 80.524 0.298 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193396,9 +193906,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 199.1 +80: Time: 0.050 0.025 197.8 80: (ns/day) (hour/ns) -80: Performance: 64.687 0.371 +80: Performance: 57.651 0.416 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193460,9 +193970,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 199.2 +80: Time: 0.058 0.029 198.5 80: (ns/day) (hour/ns) -80: Performance: 48.799 0.492 +80: Performance: 50.168 0.478 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 80: @@ -193524,9 +194034,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.059 0.029 199.3 +80: Time: 0.057 0.029 198.9 80: (ns/day) (hour/ns) -80: Performance: 49.934 0.481 +80: Performance: 51.219 0.469 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 80: @@ -193588,9 +194098,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.058 0.029 199.3 +80: Time: 0.059 0.030 199.4 80: (ns/day) (hour/ns) -80: Performance: 50.227 0.478 +80: Performance: 49.708 0.483 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (211 ms) @@ -193639,9 +194149,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.042 0.021 199.1 +80: Time: 0.037 0.019 198.5 80: (ns/day) (hour/ns) -80: Performance: 69.212 0.347 +80: Performance: 78.975 0.304 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193686,9 +194196,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.039 0.020 198.8 +80: Time: 0.037 0.019 198.7 80: (ns/day) (hour/ns) -80: Performance: 75.202 0.319 +80: Performance: 77.849 0.308 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193735,9 +194245,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.047 0.024 199.2 +80: Time: 0.045 0.022 198.7 80: (ns/day) (hour/ns) -80: Performance: 62.500 0.384 +80: Performance: 65.504 0.366 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193785,9 +194295,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.058 0.029 199.4 +80: Time: 0.059 0.029 199.0 80: (ns/day) (hour/ns) -80: Performance: 50.441 0.476 +80: Performance: 49.799 0.482 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 80: @@ -193835,9 +194345,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.057 0.029 199.3 +80: Time: 0.058 0.029 199.3 80: (ns/day) (hour/ns) -80: Performance: 51.370 0.467 +80: Performance: 50.240 0.478 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 80: @@ -193885,18 +194395,18 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.059 0.029 199.3 +80: Time: 0.059 0.030 199.3 80: (ns/day) (hour/ns) -80: Performance: 50.019 0.480 +80: Performance: 49.240 0.487 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (212 ms) -80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4796 ms total) +80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (14444 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 25 tests from 1 test suite ran. (4828 ms total) +80: [==========] 25 tests from 1 test suite ran. (14483 ms total) 80: [ PASSED ] 25 tests. -80/87 Test #80: MdrunCoordinationCouplingTests2Ranks ...... Passed 4.84 sec +80/87 Test #80: MdrunCoordinationCouplingTests2Ranks ...... Passed 14.51 sec test 81 Start 81: MdrunCoordinationConstraintsTests1Rank @@ -193961,9 +194471,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.7 +81: Time: 0.016 0.016 99.7 81: (ns/day) (hour/ns) -81: Performance: 114.748 0.209 +81: Performance: 89.148 0.269 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194018,9 +194528,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.7 +81: Time: 0.009 0.009 99.6 81: (ns/day) (hour/ns) -81: Performance: 167.158 0.144 +81: Performance: 168.377 0.143 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194085,9 +194595,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.8 +81: Time: 0.009 0.009 99.6 81: (ns/day) (hour/ns) -81: Performance: 105.356 0.228 +81: Performance: 168.904 0.142 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194153,9 +194663,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.047 0.047 99.9 +81: Time: 0.013 0.013 99.6 81: (ns/day) (hour/ns) -81: Performance: 31.484 0.762 +81: Performance: 108.869 0.220 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 81: @@ -194221,9 +194731,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.7 +81: Time: 0.014 0.015 99.7 81: (ns/day) (hour/ns) -81: Performance: 112.211 0.214 +81: Performance: 101.025 0.238 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 81: @@ -194289,12 +194799,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.7 +81: Time: 0.013 0.013 99.4 81: (ns/day) (hour/ns) -81: Performance: 110.468 0.217 +81: Performance: 112.465 0.213 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (783 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2169 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -194350,9 +194860,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.7 +81: Time: 0.026 0.026 99.8 81: (ns/day) (hour/ns) -81: Performance: 111.126 0.216 +81: Performance: 56.039 0.428 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194407,9 +194917,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.6 +81: Time: 0.013 0.013 99.7 81: (ns/day) (hour/ns) -81: Performance: 153.180 0.157 +81: Performance: 113.148 0.212 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194466,9 +194976,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.7 +81: Time: 0.009 0.009 99.6 81: (ns/day) (hour/ns) -81: Performance: 165.181 0.145 +81: Performance: 155.484 0.154 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194526,9 +195036,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.8 +81: Time: 0.013 0.013 99.6 81: (ns/day) (hour/ns) -81: Performance: 110.536 0.217 +81: Performance: 116.165 0.207 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 81: @@ -194586,9 +195096,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.019 0.019 99.7 81: (ns/day) (hour/ns) -81: Performance: 122.091 0.197 +81: Performance: 79.116 0.303 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 81: @@ -194646,12 +195156,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.7 +81: Time: 0.017 0.017 99.8 81: (ns/day) (hour/ns) -81: Performance: 114.377 0.210 +81: Performance: 86.770 0.277 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (714 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (3046 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -194707,9 +195217,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.8 +81: Time: 0.016 0.016 99.8 81: (ns/day) (hour/ns) -81: Performance: 115.203 0.208 +81: Performance: 92.528 0.259 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194764,9 +195274,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.7 +81: Time: 0.011 0.011 99.0 81: (ns/day) (hour/ns) -81: Performance: 156.934 0.153 +81: Performance: 127.728 0.188 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194823,9 +195333,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.7 +81: Time: 0.010 0.010 99.3 81: (ns/day) (hour/ns) -81: Performance: 146.076 0.164 +81: Performance: 145.311 0.165 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194883,9 +195393,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.7 +81: Time: 0.024 0.024 99.9 81: (ns/day) (hour/ns) -81: Performance: 118.951 0.202 +81: Performance: 61.544 0.390 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 81: @@ -194943,9 +195453,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.013 0.013 99.8 81: (ns/day) (hour/ns) -81: Performance: 124.363 0.193 +81: Performance: 113.261 0.212 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 81: @@ -195003,12 +195513,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.015 0.015 99.8 81: (ns/day) (hour/ns) -81: Performance: 119.807 0.200 +81: Performance: 100.810 0.238 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (705 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2255 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -195060,9 +195570,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.8 +81: Time: 0.017 0.017 99.7 81: (ns/day) (hour/ns) -81: Performance: 112.407 0.214 +81: Performance: 85.519 0.281 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195113,9 +195623,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.7 +81: Time: 0.010 0.010 99.7 81: (ns/day) (hour/ns) -81: Performance: 170.182 0.141 +81: Performance: 144.253 0.166 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195176,9 +195686,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.7 +81: Time: 0.011 0.011 99.8 81: (ns/day) (hour/ns) -81: Performance: 130.912 0.183 +81: Performance: 130.011 0.185 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195240,9 +195750,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.014 0.014 99.8 81: (ns/day) (hour/ns) -81: Performance: 121.621 0.197 +81: Performance: 105.363 0.228 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 81: @@ -195304,9 +195814,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.015 0.015 99.8 81: (ns/day) (hour/ns) -81: Performance: 121.262 0.198 +81: Performance: 100.076 0.240 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 81: @@ -195368,12 +195878,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.025 0.025 99.7 81: (ns/day) (hour/ns) -81: Performance: 121.496 0.198 +81: Performance: 59.706 0.402 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (701 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (3265 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -195425,9 +195935,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.8 +81: Time: 0.018 0.018 99.8 81: (ns/day) (hour/ns) -81: Performance: 105.611 0.227 +81: Performance: 82.893 0.290 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195478,9 +195988,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.7 +81: Time: 0.014 0.014 99.8 81: (ns/day) (hour/ns) -81: Performance: 154.668 0.155 +81: Performance: 105.763 0.227 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195535,7 +196045,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.009 0.009 99.7 81: (ns/day) (hour/ns) -81: Performance: 161.547 0.149 +81: Performance: 156.071 0.154 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195589,9 +196099,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.8 +81: Time: 0.018 0.018 99.8 81: (ns/day) (hour/ns) -81: Performance: 89.395 0.268 +81: Performance: 80.448 0.298 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 81: @@ -195645,9 +196155,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.8 +81: Time: 0.015 0.015 99.7 81: (ns/day) (hour/ns) -81: Performance: 99.074 0.242 +81: Performance: 95.791 0.251 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 81: @@ -195701,12 +196211,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.8 +81: Time: 0.016 0.016 99.8 81: (ns/day) (hour/ns) -81: Performance: 106.443 0.225 +81: Performance: 92.525 0.259 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (737 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (3989 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -195758,9 +196268,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.017 0.017 99.8 81: (ns/day) (hour/ns) -81: Performance: 119.354 0.201 +81: Performance: 86.563 0.277 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195811,9 +196321,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.8 +81: Time: 0.010 0.010 99.7 81: (ns/day) (hour/ns) -81: Performance: 133.139 0.180 +81: Performance: 141.528 0.170 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195866,9 +196376,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.7 +81: Time: 0.011 0.011 99.8 81: (ns/day) (hour/ns) -81: Performance: 164.546 0.146 +81: Performance: 133.731 0.179 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195922,9 +196432,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.7 +81: Time: 0.015 0.015 99.7 81: (ns/day) (hour/ns) -81: Performance: 113.944 0.211 +81: Performance: 99.512 0.241 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 81: @@ -195978,9 +196488,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.7 +81: Time: 0.017 0.017 99.8 81: (ns/day) (hour/ns) -81: Performance: 112.356 0.214 +81: Performance: 86.655 0.277 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 81: @@ -196034,12 +196544,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.7 +81: Time: 0.013 0.013 99.8 81: (ns/day) (hour/ns) -81: Performance: 113.099 0.212 +81: Performance: 108.817 0.221 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (696 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (4265 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -196091,9 +196601,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.8 +81: Time: 0.015 0.015 99.8 81: (ns/day) (hour/ns) -81: Performance: 114.039 0.210 +81: Performance: 95.411 0.252 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196144,9 +196654,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.8 +81: Time: 0.018 0.018 99.8 81: (ns/day) (hour/ns) -81: Performance: 166.818 0.144 +81: Performance: 79.980 0.300 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196207,9 +196717,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.8 +81: Time: 0.009 0.010 99.6 81: (ns/day) (hour/ns) -81: Performance: 165.172 0.145 +81: Performance: 154.463 0.155 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196271,9 +196781,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.8 +81: Time: 0.020 0.020 99.8 81: (ns/day) (hour/ns) -81: Performance: 111.393 0.215 +81: Performance: 73.128 0.328 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 81: @@ -196335,9 +196845,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.7 +81: Time: 0.023 0.023 99.8 81: (ns/day) (hour/ns) -81: Performance: 114.085 0.210 +81: Performance: 63.381 0.379 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 81: @@ -196399,12 +196909,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.013 0.013 99.8 81: (ns/day) (hour/ns) -81: Performance: 124.499 0.193 +81: Performance: 109.362 0.219 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (691 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2699 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -196456,9 +196966,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.7 +81: Time: 0.016 0.016 99.8 81: (ns/day) (hour/ns) -81: Performance: 116.720 0.206 +81: Performance: 90.638 0.265 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196509,9 +197019,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.7 +81: Time: 0.019 0.019 99.9 81: (ns/day) (hour/ns) -81: Performance: 177.928 0.135 +81: Performance: 77.626 0.309 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196564,9 +197074,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.009 0.009 99.8 +81: Time: 0.013 0.013 99.8 81: (ns/day) (hour/ns) -81: Performance: 170.276 0.141 +81: Performance: 110.734 0.217 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196620,9 +197130,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.013 0.013 99.7 81: (ns/day) (hour/ns) -81: Performance: 119.521 0.201 +81: Performance: 111.425 0.215 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 81: @@ -196676,9 +197186,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.8 +81: Time: 0.017 0.017 99.8 81: (ns/day) (hour/ns) -81: Performance: 106.988 0.224 +81: Performance: 88.203 0.272 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 81: @@ -196732,12 +197242,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.013 99.7 +81: Time: 0.015 0.015 99.8 81: (ns/day) (hour/ns) -81: Performance: 117.220 0.205 +81: Performance: 95.094 0.252 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (684 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3087 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -196789,9 +197299,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.8 +81: Time: 0.017 0.017 99.9 81: (ns/day) (hour/ns) -81: Performance: 104.598 0.229 +81: Performance: 86.676 0.277 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196842,9 +197352,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.009 99.7 +81: Time: 0.009 0.009 99.7 81: (ns/day) (hour/ns) -81: Performance: 172.512 0.139 +81: Performance: 160.390 0.150 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196897,9 +197407,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.7 +81: Time: 0.042 0.042 99.9 81: (ns/day) (hour/ns) -81: Performance: 179.092 0.134 +81: Performance: 35.269 0.680 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196953,9 +197463,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.7 +81: Time: 0.015 0.015 99.8 81: (ns/day) (hour/ns) -81: Performance: 125.791 0.191 +81: Performance: 95.937 0.250 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 81: @@ -197009,9 +197519,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.7 +81: Time: 0.020 0.020 99.8 81: (ns/day) (hour/ns) -81: Performance: 121.083 0.198 +81: Performance: 72.206 0.332 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 81: @@ -197065,12 +197575,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.7 +81: Time: 0.030 0.030 99.9 81: (ns/day) (hour/ns) -81: Performance: 125.065 0.192 +81: Performance: 49.262 0.487 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (681 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2574 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -197126,9 +197636,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.017 0.017 99.9 +81: Time: 0.020 0.020 99.9 81: (ns/day) (hour/ns) -81: Performance: 86.532 0.277 +81: Performance: 74.714 0.321 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197183,9 +197693,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.013 99.8 +81: Time: 0.014 0.014 99.7 81: (ns/day) (hour/ns) -81: Performance: 117.302 0.205 +81: Performance: 106.485 0.225 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197252,7 +197762,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.013 0.013 99.8 81: (ns/day) (hour/ns) -81: Performance: 110.962 0.216 +81: Performance: 110.802 0.217 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197318,9 +197828,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.8 +81: Time: 0.017 0.017 99.7 81: (ns/day) (hour/ns) -81: Performance: 91.511 0.262 +81: Performance: 85.418 0.281 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 81: @@ -197386,9 +197896,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.8 +81: Time: 0.029 0.029 99.9 81: (ns/day) (hour/ns) -81: Performance: 91.168 0.263 +81: Performance: 49.870 0.481 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 81: @@ -197454,12 +197964,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.8 +81: Time: 0.021 0.021 99.8 81: (ns/day) (hour/ns) -81: Performance: 90.608 0.265 +81: Performance: 70.499 0.340 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (709 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2292 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -197515,9 +198025,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.9 +81: Time: 0.020 0.020 99.8 81: (ns/day) (hour/ns) -81: Performance: 94.059 0.255 +81: Performance: 74.560 0.322 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197572,9 +198082,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.8 +81: Time: 0.015 0.015 99.9 81: (ns/day) (hour/ns) -81: Performance: 113.459 0.212 +81: Performance: 95.115 0.252 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197631,9 +198141,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.8 +81: Time: 0.014 0.014 99.5 81: (ns/day) (hour/ns) -81: Performance: 114.686 0.209 +81: Performance: 101.772 0.236 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197693,7 +198203,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.016 0.016 99.8 81: (ns/day) (hour/ns) -81: Performance: 90.472 0.265 +81: Performance: 92.517 0.259 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 81: @@ -197751,9 +198261,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.8 +81: Time: 0.025 0.025 99.5 81: (ns/day) (hour/ns) -81: Performance: 92.312 0.260 +81: Performance: 58.841 0.408 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 81: @@ -197811,12 +198321,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.020 0.020 99.8 +81: Time: 0.017 0.017 99.3 81: (ns/day) (hour/ns) -81: Performance: 74.443 0.322 +81: Performance: 86.623 0.277 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (721 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2587 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -197868,9 +198378,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.8 +81: Time: 0.017 0.017 99.4 81: (ns/day) (hour/ns) -81: Performance: 90.173 0.266 +81: Performance: 84.928 0.283 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197921,9 +198431,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.7 +81: Time: 0.015 0.015 98.9 81: (ns/day) (hour/ns) -81: Performance: 119.574 0.201 +81: Performance: 99.839 0.240 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197984,9 +198494,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.013 99.7 +81: Time: 0.018 0.018 99.8 81: (ns/day) (hour/ns) -81: Performance: 117.342 0.205 +81: Performance: 82.856 0.290 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198048,9 +198558,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.213 0.213 100.0 +81: Time: 0.017 0.017 99.7 81: (ns/day) (hour/ns) -81: Performance: 6.904 3.476 +81: Performance: 85.560 0.281 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 81: @@ -198114,7 +198624,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.017 0.017 99.8 81: (ns/day) (hour/ns) -81: Performance: 88.403 0.271 +81: Performance: 86.063 0.279 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 81: @@ -198176,12 +198686,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.7 +81: Time: 0.021 0.021 99.9 81: (ns/day) (hour/ns) -81: Performance: 99.531 0.241 +81: Performance: 70.774 0.339 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (930 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2575 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -198233,9 +198743,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.8 +81: Time: 0.017 0.017 99.8 81: (ns/day) (hour/ns) -81: Performance: 96.144 0.250 +81: Performance: 84.238 0.285 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198286,9 +198796,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.8 +81: Time: 0.018 0.018 99.8 81: (ns/day) (hour/ns) -81: Performance: 114.011 0.211 +81: Performance: 81.065 0.296 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198341,9 +198851,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.8 +81: Time: 0.014 0.014 99.6 81: (ns/day) (hour/ns) -81: Performance: 122.307 0.196 +81: Performance: 108.014 0.222 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198397,9 +198907,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.8 +81: Time: 0.018 0.018 99.7 81: (ns/day) (hour/ns) -81: Performance: 102.388 0.234 +81: Performance: 82.325 0.292 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 81: @@ -198453,9 +198963,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.8 +81: Time: 0.017 0.017 99.7 81: (ns/day) (hour/ns) -81: Performance: 90.428 0.265 +81: Performance: 85.507 0.281 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 81: @@ -198509,18 +199019,18 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.8 +81: Time: 0.028 0.028 99.9 81: (ns/day) (hour/ns) -81: Performance: 81.686 0.294 +81: Performance: 52.244 0.459 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (732 ms) -81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (9492 ms total) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2405 ms) +81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (37221 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 13 tests from 1 test suite ran. (9528 ms total) +81: [==========] 13 tests from 1 test suite ran. (37256 ms total) 81: [ PASSED ] 13 tests. -81/87 Test #81: MdrunCoordinationConstraintsTests1Rank .... Passed 9.54 sec +81/87 Test #81: MdrunCoordinationConstraintsTests1Rank .... Passed 37.28 sec test 82 Start 82: MdrunCoordinationConstraintsTests2Ranks @@ -198590,18 +199100,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.6%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.3%. +82: Average load imbalance: 0.8%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.013 199.4 +82: Time: 0.026 0.013 199.4 82: (ns/day) (hour/ns) -82: Performance: 109.769 0.219 +82: Performance: 111.500 0.215 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198661,18 +199171,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.4%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: Average load imbalance: 0.8%. +82: The balanceable part of the MD step is 42%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.3%. 82: 82: 82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.009 199.3 +82: Time: 0.020 0.010 198.5 82: (ns/day) (hour/ns) -82: Performance: 155.202 0.155 +82: Performance: 146.989 0.163 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198741,19 +199251,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.7%. -82: The balanceable part of the MD step is 37%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 6.5%. +82: The balanceable part of the MD step is 35%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.3%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 51 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 199.4 +82: Time: 0.026 0.013 199.2 82: (ns/day) (hour/ns) -82: Performance: 165.536 0.145 +82: Performance: 112.603 0.213 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198824,18 +199334,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.9%. -82: The balanceable part of the MD step is 34%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: Average load imbalance: 5.0%. +82: The balanceable part of the MD step is 30%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.5%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 59 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.013 199.5 +82: Time: 0.045 0.022 199.4 82: (ns/day) (hour/ns) -82: Performance: 116.291 0.206 +82: Performance: 65.582 0.366 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -198906,18 +199416,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.5%. -82: The balanceable part of the MD step is 39%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: Average load imbalance: 1.4%. +82: The balanceable part of the MD step is 34%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: 82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 198.8 +82: Time: 0.045 0.023 199.5 82: (ns/day) (hour/ns) -82: Performance: 111.746 0.215 +82: Performance: 64.584 0.372 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -198987,22 +199497,22 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.8%. -82: The balanceable part of the MD step is 35%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.3%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 6.9%. +82: The balanceable part of the MD step is 36%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.5%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 52 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 199.1 +82: Time: 0.054 0.027 199.6 82: (ns/day) (hour/ns) -82: Performance: 112.542 0.213 +82: Performance: 54.275 0.442 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (728 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3081 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -199063,18 +199573,22 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.3%. +82: Average load imbalance: 1.0%. 82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 12 % of the run time was spent in domain decomposition, +82: 0 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: +82: NOTE: 33 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.013 198.9 +82: Time: 1.634 0.817 200.0 82: (ns/day) (hour/ns) -82: Performance: 114.669 0.209 +82: Performance: 1.798 13.347 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199134,18 +199648,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.9%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.4%. +82: Average load imbalance: 3.8%. +82: The balanceable part of the MD step is 38%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.4%. 82: 82: 82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 198.7 +82: Time: 0.028 0.014 199.2 82: (ns/day) (hour/ns) -82: Performance: 159.727 0.150 +82: Performance: 106.205 0.226 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199207,18 +199721,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.3%. -82: The balanceable part of the MD step is 42%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Average load imbalance: 0.4%. +82: The balanceable part of the MD step is 33%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.1%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.009 198.9 +82: Time: 0.022 0.011 199.1 82: (ns/day) (hour/ns) -82: Performance: 156.565 0.153 +82: Performance: 133.364 0.180 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199282,17 +199796,17 @@ 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. 82: Average load imbalance: 1.3%. -82: The balanceable part of the MD step is 42%, load imbalance is computed from this. +82: The balanceable part of the MD step is 39%, load imbalance is computed from this. 82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 71 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 199.3 +82: Time: 0.077 0.061 127.0 82: (ns/day) (hour/ns) -82: Performance: 120.717 0.199 +82: Performance: 24.201 0.992 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 82: @@ -199355,18 +199869,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.6%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.3%. +82: Average load imbalance: 2.3%. +82: The balanceable part of the MD step is 28%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 198.8 +82: Time: 0.038 0.025 149.4 82: (ns/day) (hour/ns) -82: Performance: 114.187 0.210 +82: Performance: 57.659 0.416 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 82: @@ -199429,21 +199943,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.1%. -82: The balanceable part of the MD step is 39%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 1.0%. +82: The balanceable part of the MD step is 42%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 66 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.014 199.1 +82: Time: 0.069 0.039 179.2 82: (ns/day) (hour/ns) -82: Performance: 106.549 0.225 +82: Performance: 38.010 0.631 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (691 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (4628 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -199503,19 +200017,23 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 5.1%. -82: The balanceable part of the MD step is 47%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.4%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 0.3%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 12 % of the run time was spent in domain decomposition, +82: 0 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: +82: NOTE: 34 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 199.5 +82: Time: 1.624 0.827 196.3 82: (ns/day) (hour/ns) -82: Performance: 114.241 0.210 +82: Performance: 1.776 13.514 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199575,18 +200093,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.8%. -82: The balanceable part of the MD step is 44%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 0.3%. +82: The balanceable part of the MD step is 35%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.1%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.009 199.3 +82: Time: 0.019 0.010 199.1 82: (ns/day) (hour/ns) -82: Performance: 171.485 0.140 +82: Performance: 151.595 0.158 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199648,18 +200166,18 @@ 82: 82: Dynamic load balancing report: 82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 5.0%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.1%. +82: Average load imbalance: 7.9%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 3.5%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.017 0.009 199.2 +82: Time: 0.032 0.016 199.4 82: (ns/day) (hour/ns) -82: Performance: 167.809 0.143 +82: Performance: 90.313 0.266 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199721,19 +200239,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 6.2%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.7%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 0.6%. +82: The balanceable part of the MD step is 39%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.3%. 82: 82: 82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 199.2 +82: Time: 0.036 0.018 199.5 82: (ns/day) (hour/ns) -82: Performance: 122.943 0.195 +82: Performance: 80.391 0.299 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 82: @@ -199796,18 +200314,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.3%. -82: The balanceable part of the MD step is 41%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.1%. +82: Average load imbalance: 0.9%. +82: The balanceable part of the MD step is 40%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.3%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 58 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 199.3 +82: Time: 0.039 0.019 199.1 82: (ns/day) (hour/ns) -82: Performance: 122.092 0.197 +82: Performance: 75.797 0.317 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 82: @@ -199869,22 +200387,22 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 6.3%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 4.3%. 82: The balanceable part of the MD step is 40%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.5%. +82: Part of the total run time spent waiting due to load imbalance: 1.7%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 51 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 199.5 +82: Time: 0.037 0.019 199.5 82: (ns/day) (hour/ns) -82: Performance: 113.414 0.212 +82: Performance: 78.400 0.306 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (661 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (4095 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -199939,9 +200457,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 199.4 +82: Time: 0.034 0.017 199.0 82: (ns/day) (hour/ns) -82: Performance: 104.644 0.229 +82: Performance: 86.017 0.279 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199995,9 +200513,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.020 0.010 199.2 +82: Time: 0.020 0.010 199.3 82: (ns/day) (hour/ns) -82: Performance: 145.114 0.165 +82: Performance: 145.806 0.165 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200061,9 +200579,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 199.1 +82: Time: 0.017 0.009 199.1 82: (ns/day) (hour/ns) -82: Performance: 165.205 0.145 +82: Performance: 172.650 0.139 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200128,9 +200646,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 199.4 +82: Time: 0.033 0.017 199.5 82: (ns/day) (hour/ns) -82: Performance: 119.548 0.201 +82: Performance: 87.607 0.274 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 82: @@ -200194,10 +200712,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 24 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.012 199.4 +82: Time: 1.452 0.726 200.0 82: (ns/day) (hour/ns) -82: Performance: 118.954 0.202 +82: Performance: 2.023 11.863 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 82: @@ -200262,12 +200783,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 199.4 +82: Time: 0.039 0.020 199.3 82: (ns/day) (hour/ns) -82: Performance: 120.494 0.199 +82: Performance: 75.177 0.319 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (667 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (4431 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -200322,9 +200843,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.034 0.017 199.5 +82: Time: 0.023 0.012 199.1 82: (ns/day) (hour/ns) -82: Performance: 86.350 0.278 +82: Performance: 124.676 0.192 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200377,10 +200898,17 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 21 % of the run time was spent in domain decomposition, +82: 0 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: +82: NOTE: 29 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 199.0 +82: Time: 0.611 0.305 199.9 82: (ns/day) (hour/ns) -82: Performance: 163.288 0.147 +82: Performance: 4.808 4.991 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200436,9 +200964,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 199.1 +82: Time: 0.019 0.010 198.4 82: (ns/day) (hour/ns) -82: Performance: 164.825 0.146 +82: Performance: 150.207 0.160 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200495,9 +201023,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.013 199.3 +82: Time: 0.027 0.013 199.2 82: (ns/day) (hour/ns) -82: Performance: 108.952 0.220 +82: Performance: 109.742 0.219 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 82: @@ -200554,9 +201082,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 199.2 +82: Time: 0.158 0.079 199.8 82: (ns/day) (hour/ns) -82: Performance: 122.954 0.195 +82: Performance: 18.586 1.291 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 82: @@ -200612,13 +201140,16 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 31 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.038 0.019 199.2 +82: Time: 1.667 0.834 200.0 82: (ns/day) (hour/ns) -82: Performance: 76.763 0.313 +82: Performance: 1.762 13.623 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (686 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (5348 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -200673,9 +201204,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.013 199.1 +82: Time: 0.040 0.020 199.3 82: (ns/day) (hour/ns) -82: Performance: 115.311 0.208 +82: Performance: 73.219 0.328 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200728,10 +201259,14 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 12 % of the run time was spent in domain decomposition, +82: 0 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 198.7 +82: Time: 0.034 0.017 199.3 82: (ns/day) (hour/ns) -82: Performance: 165.699 0.145 +82: Performance: 85.251 0.282 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200787,9 +201322,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.009 198.9 +82: Time: 0.021 0.011 198.4 82: (ns/day) (hour/ns) -82: Performance: 156.832 0.153 +82: Performance: 137.478 0.175 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200846,9 +201381,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 199.0 +82: Time: 0.052 0.026 199.4 82: (ns/day) (hour/ns) -82: Performance: 114.334 0.210 +82: Performance: 55.837 0.430 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 82: @@ -200904,10 +201439,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 7 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.014 199.4 +82: Time: 0.054 0.027 198.8 82: (ns/day) (hour/ns) -82: Performance: 108.011 0.222 +82: Performance: 54.215 0.443 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 82: @@ -200964,12 +201502,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 199.3 +82: Time: 0.037 0.019 199.4 82: (ns/day) (hour/ns) -82: Performance: 121.451 0.198 +82: Performance: 78.402 0.306 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (669 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (3626 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -201024,9 +201562,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 199.3 +82: Time: 0.089 0.045 199.6 82: (ns/day) (hour/ns) -82: Performance: 111.294 0.216 +82: Performance: 32.803 0.732 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201080,9 +201618,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.009 199.4 +82: Time: 0.026 0.013 199.5 82: (ns/day) (hour/ns) -82: Performance: 155.962 0.154 +82: Performance: 112.380 0.214 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201146,9 +201684,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.009 199.4 +82: Time: 0.026 0.013 199.3 82: (ns/day) (hour/ns) -82: Performance: 157.675 0.152 +82: Performance: 111.413 0.215 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201212,10 +201750,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 15 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 199.5 +82: Time: 0.079 0.040 199.7 82: (ns/day) (hour/ns) -82: Performance: 113.314 0.212 +82: Performance: 36.906 0.650 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 82: @@ -201280,9 +201821,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.012 199.3 +82: Time: 0.043 0.021 199.5 82: (ns/day) (hour/ns) -82: Performance: 118.450 0.203 +82: Performance: 68.718 0.349 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 82: @@ -201347,12 +201888,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 199.3 +82: Time: 0.035 0.017 199.5 82: (ns/day) (hour/ns) -82: Performance: 114.260 0.210 +82: Performance: 84.801 0.283 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (683 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (3438 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -201406,10 +201947,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 27 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.033 0.016 199.6 +82: Time: 0.090 0.055 163.7 82: (ns/day) (hour/ns) -82: Performance: 89.077 0.269 +82: Performance: 26.769 0.897 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201463,9 +202007,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.009 199.3 +82: Time: 0.019 0.010 198.6 82: (ns/day) (hour/ns) -82: Performance: 157.546 0.152 +82: Performance: 153.917 0.156 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201521,9 +202065,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 199.2 +82: Time: 0.020 0.010 198.6 82: (ns/day) (hour/ns) -82: Performance: 160.799 0.149 +82: Performance: 147.305 0.163 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201580,9 +202124,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 199.4 +82: Time: 0.022 0.011 199.1 82: (ns/day) (hour/ns) -82: Performance: 121.909 0.197 +82: Performance: 130.117 0.184 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 82: @@ -201639,9 +202183,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 199.3 +82: Time: 0.023 0.011 199.1 82: (ns/day) (hour/ns) -82: Performance: 120.692 0.199 +82: Performance: 128.019 0.187 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 82: @@ -201698,12 +202242,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.024 0.012 199.4 +82: Time: 0.027 0.014 199.2 82: (ns/day) (hour/ns) -82: Performance: 122.798 0.195 +82: Performance: 108.363 0.221 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (659 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2728 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -201758,9 +202302,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.014 199.5 +82: Time: 0.025 0.013 199.1 82: (ns/day) (hour/ns) -82: Performance: 108.233 0.222 +82: Performance: 117.194 0.205 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201814,9 +202358,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.021 0.011 199.2 +82: Time: 0.020 0.010 198.7 82: (ns/day) (hour/ns) -82: Performance: 139.435 0.172 +82: Performance: 146.564 0.164 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201872,9 +202416,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.018 0.009 199.3 +82: Time: 0.019 0.010 197.7 82: (ns/day) (hour/ns) -82: Performance: 158.354 0.152 +82: Performance: 151.746 0.158 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201931,9 +202475,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.013 199.0 +82: Time: 0.024 0.012 199.2 82: (ns/day) (hour/ns) -82: Performance: 108.890 0.220 +82: Performance: 119.534 0.201 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 82: @@ -201990,9 +202534,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.012 199.2 +82: Time: 0.027 0.013 198.7 82: (ns/day) (hour/ns) -82: Performance: 118.914 0.202 +82: Performance: 109.557 0.219 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 82: @@ -202049,12 +202593,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.023 0.011 199.3 +82: Time: 0.044 0.022 199.2 82: (ns/day) (hour/ns) -82: Performance: 128.125 0.187 +82: Performance: 65.881 0.364 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (679 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2214 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -202115,15 +202659,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.0%. -82: The balanceable part of the MD step is 59%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 0.7%. +82: The balanceable part of the MD step is 55%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.035 0.018 199.1 +82: Time: 0.040 0.020 198.3 82: (ns/day) (hour/ns) -82: Performance: 82.750 0.290 +82: Performance: 72.070 0.333 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202183,15 +202727,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.9%. +82: Average load imbalance: 0.9%. 82: The balanceable part of the MD step is 57%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: 82: +82: NOTE: 54 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.014 198.9 +82: Time: 0.154 0.090 172.1 82: (ns/day) (hour/ns) -82: Performance: 108.029 0.222 +82: Performance: 16.371 1.466 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202260,16 +202807,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 6.6%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 3.0%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.1%. +82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: 82: +82: NOTE: 37 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 198.4 +82: Time: 0.055 0.027 199.3 82: (ns/day) (hour/ns) -82: Performance: 113.154 0.212 +82: Performance: 53.524 0.448 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202340,15 +202890,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.8%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.3%. +82: Average load imbalance: 4.1%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.8%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.034 0.017 199.0 +82: Time: 0.051 0.026 198.0 82: (ns/day) (hour/ns) -82: Performance: 86.182 0.278 +82: Performance: 56.854 0.422 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 82: @@ -202419,15 +202969,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.3%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: Average load imbalance: 2.2%. +82: The balanceable part of the MD step is 40%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 199.0 +82: Time: 0.063 0.032 198.3 82: (ns/day) (hour/ns) -82: Performance: 95.888 0.250 +82: Performance: 46.244 0.519 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 82: @@ -202497,19 +203047,22 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 5.7%. -82: The balanceable part of the MD step is 47%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.7%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.6%. +82: The balanceable part of the MD step is 43%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: +82: NOTE: 37 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.034 0.017 198.8 +82: Time: 0.175 0.087 199.5 82: (ns/day) (hour/ns) -82: Performance: 87.025 0.276 +82: Performance: 16.789 1.429 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (807 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (4656 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -202570,15 +203123,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.1%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: Average load imbalance: 0.3%. +82: The balanceable part of the MD step is 59%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.036 0.018 198.9 +82: Time: 0.056 0.051 110.5 82: (ns/day) (hour/ns) -82: Performance: 82.026 0.293 +82: Performance: 28.750 0.835 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202638,15 +203191,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.8%. -82: The balanceable part of the MD step is 54%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: Average load imbalance: 0.6%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.3%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 198.6 +82: Time: 0.029 0.015 194.0 82: (ns/day) (hour/ns) -82: Performance: 104.620 0.229 +82: Performance: 99.199 0.242 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202708,15 +203261,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.5%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 3.0%. +82: The balanceable part of the MD step is 55%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.7%. 82: 82: +82: NOTE: 26 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 198.8 +82: Time: 1.518 0.759 200.0 82: (ns/day) (hour/ns) -82: Performance: 110.267 0.218 +82: Performance: 1.935 12.401 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202779,15 +203335,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.6%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.3%. +82: Average load imbalance: 1.4%. +82: The balanceable part of the MD step is 41%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.034 0.017 198.8 +82: Time: 0.900 0.450 199.9 82: (ns/day) (hour/ns) -82: Performance: 87.141 0.275 +82: Performance: 3.262 7.358 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 82: @@ -202850,15 +203406,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.8%. -82: The balanceable part of the MD step is 55%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: Average load imbalance: 0.4%. +82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.031 0.016 199.1 +82: Time: 0.050 0.043 114.5 82: (ns/day) (hour/ns) -82: Performance: 93.017 0.258 +82: Performance: 33.867 0.709 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 82: @@ -202920,19 +203476,22 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 5.0%. -82: The balanceable part of the MD step is 47%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.3%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 0.5%. +82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.3%. +82: 82: +82: NOTE: 49 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.034 0.017 199.1 +82: Time: 0.227 0.114 199.7 82: (ns/day) (hour/ns) -82: Performance: 86.291 0.278 +82: Performance: 12.905 1.860 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (731 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (7845 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -202987,9 +203546,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.036 0.018 199.1 +82: Time: 0.077 0.039 198.6 82: (ns/day) (hour/ns) -82: Performance: 82.232 0.292 +82: Performance: 37.882 0.634 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203043,9 +203602,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.013 198.5 +82: Time: 0.043 0.022 199.1 82: (ns/day) (hour/ns) -82: Performance: 109.105 0.220 +82: Performance: 67.484 0.356 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203108,10 +203667,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 43 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 198.6 +82: Time: 0.250 0.125 199.7 82: (ns/day) (hour/ns) -82: Performance: 103.716 0.231 +82: Performance: 11.757 2.041 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203175,10 +203737,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 26 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.034 0.017 198.1 +82: Time: 4.226 2.113 200.0 82: (ns/day) (hour/ns) -82: Performance: 84.481 0.284 +82: Performance: 0.695 34.532 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 82: @@ -203243,9 +203808,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.032 0.016 199.0 +82: Time: 0.073 0.037 199.4 82: (ns/day) (hour/ns) -82: Performance: 91.645 0.262 +82: Performance: 40.066 0.599 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 82: @@ -203310,12 +203875,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.033 0.017 198.9 +82: Time: 0.055 0.027 198.9 82: (ns/day) (hour/ns) -82: Performance: 88.017 0.273 +82: Performance: 53.588 0.448 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (699 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (8381 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -203369,10 +203934,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 17 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.035 0.017 198.8 +82: Time: 0.122 0.061 199.4 82: (ns/day) (hour/ns) -82: Performance: 83.958 0.286 +82: Performance: 23.972 1.001 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203426,9 +203994,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.013 198.6 +82: Time: 0.041 0.021 198.9 82: (ns/day) (hour/ns) -82: Performance: 109.967 0.218 +82: Performance: 71.087 0.338 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203484,9 +204052,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.026 0.013 198.3 +82: Time: 0.033 0.017 198.8 82: (ns/day) (hour/ns) -82: Performance: 110.161 0.218 +82: Performance: 87.588 0.274 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203543,9 +204111,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.034 0.017 198.9 +82: Time: 0.041 0.020 199.0 82: (ns/day) (hour/ns) -82: Performance: 85.957 0.279 +82: Performance: 71.951 0.334 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 82: @@ -203602,9 +204170,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.036 0.018 198.8 +82: Time: 0.045 0.023 197.9 82: (ns/day) (hour/ns) -82: Performance: 81.751 0.294 +82: Performance: 64.480 0.372 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 82: @@ -203661,18 +204229,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.038 0.019 199.0 +82: Time: 0.662 0.331 199.8 82: (ns/day) (hour/ns) -82: Performance: 77.183 0.311 +82: Performance: 4.431 5.416 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (701 ms) -82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (9067 ms total) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (5241 ms) +82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (59718 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 13 tests from 1 test suite ran. (9090 ms total) +82: [==========] 13 tests from 1 test suite ran. (59744 ms total) 82: [ PASSED ] 13 tests. -82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ... Passed 9.10 sec +82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ... Passed 59.77 sec test 83 Start 83: MdrunFEPTests @@ -203727,7 +204295,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 2071984895 +83: Setting the LD random seed to 2101278959 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -203766,13 +204334,13 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.096 0.048 199.8 +83: Time: 1.934 0.967 200.0 83: (ns/day) (hour/ns) -83: Performance: 37.820 0.635 +83: Performance: 1.876 12.790 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (double precision) 83: -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (254 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (1448 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -203818,7 +204386,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 1805121535 +83: Setting the LD random seed to -872468562 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -203857,12 +204425,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.089 0.045 199.7 +83: Time: 2.968 1.484 200.0 83: (ns/day) (hour/ns) -83: Performance: 40.757 0.589 +83: Performance: 1.223 19.632 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (113 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (1886 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -203916,7 +204484,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -545793110 +83: Setting the LD random seed to 2084493951 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -203955,12 +204523,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.075 0.037 199.7 +83: Time: 0.156 0.078 199.8 83: (ns/day) (hour/ns) -83: Performance: 48.576 0.494 +83: Performance: 23.302 1.030 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (105 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (256 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -203999,7 +204567,7 @@ 83: neutralize your system with counter ions, possibly in combination with a 83: physiological salt concentration. 83: -83: Setting the LD random seed to 2139017201 +83: Setting the LD random seed to -68177945 83: 83: Generated 171 of the 171 non-bonded parameter combinations 83: @@ -204083,12 +204651,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.084 0.042 199.8 +83: Time: 0.159 0.080 199.9 83: (ns/day) (hour/ns) -83: Performance: 43.112 0.557 +83: Performance: 22.816 1.052 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (206 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (312 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -204127,7 +204695,7 @@ 83: neutralize your system with counter ions, possibly in combination with a 83: physiological salt concentration. 83: -83: Setting the LD random seed to -1087406313 +83: Setting the LD random seed to -1537 83: 83: Generated 190 of the 190 non-bonded parameter combinations 83: @@ -204215,12 +204783,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.083 0.042 199.7 +83: Time: 0.182 0.091 199.9 83: (ns/day) (hour/ns) -83: Performance: 43.553 0.551 +83: Performance: 19.977 1.201 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (55 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (144 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -204271,7 +204839,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 100 steps, 0.1 ps. -83: Setting the LD random seed to -1791204385 +83: Setting the LD random seed to 534510642 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -204310,11 +204878,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.334 0.167 199.9 +83: Time: 2.472 1.236 200.0 83: (ns/day) (hour/ns) -83: Performance: 52.212 0.460 +83: Performance: 7.061 3.399 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_energy.edr as double precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (237 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (1418 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -204395,7 +204963,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -1814855877 +83: Setting the LD random seed to 1342177279 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -204432,12 +205000,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.132 0.066 199.7 +83: Time: 0.271 0.135 199.9 83: (ns/day) (hour/ns) -83: Performance: 27.492 0.873 +83: Performance: 13.399 1.791 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (133 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (560 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -204524,7 +205092,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -1082779793 +83: Setting the LD random seed to 1136651226 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -204561,12 +205129,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.129 0.064 199.8 +83: Time: 0.293 0.147 199.9 83: (ns/day) (hour/ns) -83: Performance: 28.149 0.853 +83: Performance: 12.377 1.939 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (132 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (268 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -204607,7 +205175,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 2096430135 +83: Setting the LD random seed to -3538978 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -204644,12 +205212,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.058 0.029 199.6 +83: Time: 0.204 0.102 199.9 83: (ns/day) (hour/ns) -83: Performance: 62.861 0.382 +83: Performance: 17.793 1.349 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (96 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (270 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -204688,12 +205256,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.025 0.012 199.2 +83: Time: 0.135 0.067 199.8 83: (ns/day) (hour/ns) -83: Performance: 145.229 0.165 +83: Performance: 26.907 0.892 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: Setting the LD random seed to 2147217303 +83: Setting the LD random seed to -540058116 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -204726,7 +205294,7 @@ 83: Estimate for the relative computational load of the PME mesh part: 0.86 83: 83: This run will generate roughly 0 Mb of data -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (79 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (165 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -204775,7 +205343,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 1743982487 +83: Setting the LD random seed to -276641027 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -204812,12 +205380,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.092 0.046 199.7 +83: Time: 0.404 0.202 199.9 83: (ns/day) (hour/ns) -83: Performance: 39.535 0.607 +83: Performance: 8.986 2.671 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (113 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (313 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -204866,7 +205434,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -1226840217 +83: Setting the LD random seed to -1644213345 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -204903,18 +205471,18 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.059 0.029 199.7 +83: Time: 0.259 0.130 199.9 83: (ns/day) (hour/ns) -83: Performance: 61.631 0.389 +83: Performance: 13.984 1.716 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (95 ms) -83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1626 ms total) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (253 ms) +83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (7304 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 12 tests from 1 test suite ran. (1650 ms total) +83: [==========] 12 tests from 1 test suite ran. (7333 ms total) 83: [ PASSED ] 12 tests. -83/87 Test #83: MdrunFEPTests ............................. Passed 1.66 sec +83/87 Test #83: MdrunFEPTests ............................. Passed 7.35 sec test 84 Start 84: MdrunPullTests @@ -204971,12 +205539,15 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 11 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.057 0.029 199.7 +84: Time: 0.139 0.070 199.8 84: (ns/day) (hour/ns) -84: Performance: 63.609 0.377 +84: Performance: 25.995 0.923 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as double precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (140 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (511 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -205025,11 +205596,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.059 0.029 199.7 +84: Time: 0.771 0.386 200.0 84: (ns/day) (hour/ns) -84: Performance: 61.810 0.388 +84: Performance: 4.704 5.102 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as double precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (133 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (1091 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -205081,11 +205652,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.058 0.029 199.7 +84: Time: 1.352 0.676 200.0 84: (ns/day) (hour/ns) -84: Performance: 61.971 0.387 +84: Performance: 2.684 8.942 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as double precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (129 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (1294 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -205136,17 +205707,17 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.057 0.028 199.7 +84: Time: 0.590 0.295 200.0 84: (ns/day) (hour/ns) -84: Performance: 64.051 0.375 +84: Performance: 6.147 3.904 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as double precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (129 ms) -84: [----------] 4 tests from PullTest/PullIntegrationTest (532 ms total) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (742 ms) +84: [----------] 4 tests from PullTest/PullIntegrationTest (3640 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 4 tests from 1 test suite ran. (567 ms total) +84: [==========] 4 tests from 1 test suite ran. (3672 ms total) 84: [ PASSED ] 4 tests. -84/87 Test #84: MdrunPullTests ............................ Passed 0.58 sec +84/87 Test #84: MdrunPullTests ............................ Passed 3.71 sec test 85 Start 85: MdrunRotationTests @@ -205190,7 +205761,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -1754210337 +85: Setting the LD random seed to -1655058 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205207,13 +205778,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.034 0.017 199.6 +85: Time: 0.039 0.020 199.6 85: (ns/day) (hour/ns) -85: Performance: 261.456 0.092 +85: Performance: 229.142 0.105 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (21 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (30 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 85: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205247,7 +205818,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 990463167 +85: Setting the LD random seed to -1750280871 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205264,13 +205835,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.031 0.015 199.6 +85: Time: 0.032 0.016 199.4 85: (ns/day) (hour/ns) -85: Performance: 293.756 0.082 +85: Performance: 283.299 0.085 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (19 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (24 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 85: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205304,7 +205875,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -68231180 +85: Setting the LD random seed to 1023410175 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205321,13 +205892,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.029 0.015 199.6 +85: Time: 0.040 0.020 199.5 85: (ns/day) (hour/ns) -85: Performance: 305.743 0.078 +85: Performance: 223.731 0.107 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (18 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (27 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 85: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205361,7 +205932,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 1895743487 +85: Setting the LD random seed to -20983973 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205378,13 +205949,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.015 199.6 +85: Time: 0.057 0.028 199.6 85: (ns/day) (hour/ns) -85: Performance: 296.450 0.081 +85: Performance: 158.200 0.152 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (18 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (39 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 85: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205418,7 +205989,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -109157191 +85: Setting the LD random seed to -1073799173 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205435,13 +206006,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.015 199.6 +85: Time: 0.041 0.021 199.4 85: (ns/day) (hour/ns) -85: Performance: 296.978 0.081 +85: Performance: 219.103 0.110 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (18 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (31 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 85: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205475,7 +206046,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -570470437 +85: Setting the LD random seed to -312723633 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205492,13 +206063,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.031 0.015 199.5 +85: Time: 0.044 0.022 199.4 85: (ns/day) (hour/ns) -85: Performance: 290.742 0.083 +85: Performance: 203.595 0.118 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (19 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (38 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 85: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205532,7 +206103,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -573957 +85: Setting the LD random seed to 2013134251 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205549,13 +206120,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.038 0.019 199.5 +85: Time: 0.046 0.023 199.4 85: (ns/day) (hour/ns) -85: Performance: 234.351 0.102 +85: Performance: 194.579 0.123 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (22 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (39 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 85: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205589,7 +206160,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 1876950511 +85: Setting the LD random seed to -742413334 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205606,13 +206177,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.033 0.017 199.5 +85: Time: 0.082 0.041 199.7 85: (ns/day) (hour/ns) -85: Performance: 268.000 0.090 +85: Performance: 109.315 0.220 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (20 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (50 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 85: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205646,7 +206217,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -536937985 +85: Setting the LD random seed to 2139094349 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205663,13 +206234,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.034 0.017 199.6 +85: Time: 0.073 0.036 199.4 85: (ns/day) (hour/ns) -85: Performance: 265.426 0.090 +85: Performance: 123.533 0.194 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (21 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (50 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 85: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205703,7 +206274,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -547444810 +85: Setting the LD random seed to -189009977 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205720,13 +206291,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.035 0.018 199.4 +85: Time: 0.096 0.048 199.7 85: (ns/day) (hour/ns) -85: Performance: 254.033 0.094 +85: Performance: 93.783 0.256 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (21 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (79 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 85: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205760,7 +206331,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -109183493 +85: Setting the LD random seed to -236978437 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205777,13 +206348,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.032 0.016 199.5 +85: Time: 0.104 0.052 199.7 85: (ns/day) (hour/ns) -85: Performance: 276.348 0.087 +85: Performance: 86.444 0.278 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (21 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (89 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 85: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205817,7 +206388,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -1295062023 +85: Setting the LD random seed to -16901154 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205833,20 +206404,23 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 26 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.115 0.058 199.8 +85: Time: 0.078 0.039 199.7 85: (ns/day) (hour/ns) -85: Performance: 77.837 0.308 +85: Performance: 114.697 0.209 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (61 ms) -85: [----------] 12 tests from RotationWorks/RotationTest (286 ms total) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (106 ms) +85: [----------] 12 tests from RotationWorks/RotationTest (608 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 12 tests from 1 test suite ran. (306 ms total) +85: [==========] 12 tests from 1 test suite ran. (639 ms total) 85: [ PASSED ] 12 tests. -85/87 Test #85: MdrunRotationTests ........................ Passed 0.32 sec +85/87 Test #85: MdrunRotationTests ........................ Passed 0.65 sec test 86 Start 86: MdrunSimulatorComparison @@ -205906,10 +206480,13 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 33 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.043 0.022 199.7 +86: Time: 0.192 0.096 199.9 86: (ns/day) (hour/ns) -86: Performance: 67.638 0.355 +86: Performance: 15.329 1.566 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -205927,15 +206504,15 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.011 199.5 +86: Time: 0.088 0.044 199.5 86: (ns/day) (hour/ns) -86: Performance: 128.937 0.186 +86: Performance: 33.155 0.724 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 trr version: GMX_trn_file (double precision) 86: 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (38 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (157 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -205993,9 +206570,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.031 0.015 199.8 +86: Time: 0.043 0.021 199.7 86: (ns/day) (hour/ns) -86: Performance: 94.879 0.253 +86: Performance: 68.389 0.351 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -206013,14 +206590,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.012 199.4 +86: Time: 0.025 0.012 199.2 86: (ns/day) (hour/ns) -86: Performance: 120.423 0.199 +86: Performance: 117.775 0.204 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (37 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (43 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4 @@ -206072,9 +206649,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.043 0.022 199.7 +86: Time: 0.035 0.017 199.6 86: (ns/day) (hour/ns) -86: Performance: 68.063 0.353 +86: Performance: 84.389 0.284 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -206093,14 +206670,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.017 199.6 +86: Time: 0.032 0.016 199.5 86: (ns/day) (hour/ns) -86: Performance: 85.129 0.282 +86: Performance: 92.117 0.261 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (46 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (43 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -206154,9 +206731,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.044 0.022 199.5 +86: Time: 0.123 0.062 199.9 86: (ns/day) (hour/ns) -86: Performance: 66.561 0.361 +86: Performance: 23.849 1.006 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -206175,14 +206752,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.032 0.016 199.4 +86: Time: 0.124 0.062 199.8 86: (ns/day) (hour/ns) -86: Performance: 90.566 0.265 +86: Performance: 23.646 1.015 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (49 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (134 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -206227,10 +206804,13 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 12 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.040 0.020 199.5 +86: Time: 0.540 0.270 200.0 86: (ns/day) (hour/ns) -86: Performance: 74.097 0.324 +86: Performance: 5.439 4.413 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -206251,12 +206831,12 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.033 0.017 199.4 86: (ns/day) (hour/ns) -86: Performance: 88.589 0.271 +86: Performance: 88.055 0.273 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (49 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (335 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/10 @@ -206313,10 +206893,13 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 12 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.043 0.021 199.7 +86: Time: 0.524 0.262 200.0 86: (ns/day) (hour/ns) -86: Performance: 68.400 0.351 +86: Performance: 5.606 4.281 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -206335,14 +206918,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.033 0.016 199.6 +86: Time: 0.023 0.011 199.4 86: (ns/day) (hour/ns) -86: Performance: 89.398 0.268 +86: Performance: 129.814 0.185 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (46 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (331 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -206402,9 +206985,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.041 0.020 199.6 +86: Time: 0.039 0.020 199.7 86: (ns/day) (hour/ns) -86: Performance: 71.798 0.334 +86: Performance: 74.996 0.320 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -206423,14 +207006,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.017 199.4 +86: Time: 0.033 0.016 199.3 86: (ns/day) (hour/ns) -86: Performance: 85.258 0.281 +86: Performance: 89.447 0.268 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (49 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (59 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -206484,9 +207067,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.042 0.021 199.6 +86: Time: 0.042 0.021 199.7 86: (ns/day) (hour/ns) -86: Performance: 69.645 0.345 +86: Performance: 70.007 0.343 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -206505,14 +207088,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.036 0.018 199.5 +86: Time: 0.037 0.019 199.4 86: (ns/day) (hour/ns) -86: Performance: 81.875 0.293 +86: Performance: 78.805 0.305 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (50 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (59 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 @@ -206560,9 +207143,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.042 0.021 199.5 +86: Time: 0.181 0.090 199.9 86: (ns/day) (hour/ns) -86: Performance: 69.313 0.346 +86: Performance: 16.234 1.478 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -206581,14 +207164,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.032 0.016 199.5 +86: Time: 0.078 0.039 199.7 86: (ns/day) (hour/ns) -86: Performance: 90.673 0.265 +86: Performance: 37.431 0.641 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (49 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (142 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -206634,9 +207217,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.041 0.021 199.6 +86: Time: 0.091 0.045 199.8 86: (ns/day) (hour/ns) -86: Performance: 71.637 0.335 +86: Performance: 32.294 0.743 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -206655,14 +207238,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.035 0.018 199.6 +86: Time: 0.052 0.026 199.6 86: (ns/day) (hour/ns) -86: Performance: 82.947 0.289 +86: Performance: 56.707 0.423 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (45 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (78 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 @@ -206710,9 +207293,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.043 0.021 199.6 +86: Time: 0.053 0.027 199.5 86: (ns/day) (hour/ns) -86: Performance: 68.449 0.351 +86: Performance: 54.969 0.437 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -206731,14 +207314,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.017 199.5 +86: Time: 0.055 0.028 199.2 86: (ns/day) (hour/ns) -86: Performance: 85.888 0.279 +86: Performance: 52.872 0.454 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (50 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (75 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_input.mdp]: @@ -206784,9 +207367,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.042 0.021 199.3 +86: Time: 0.048 0.024 199.5 86: (ns/day) (hour/ns) -86: Performance: 69.807 0.344 +86: Performance: 60.607 0.396 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -206805,14 +207388,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.032 0.016 199.4 +86: Time: 0.127 0.063 199.8 86: (ns/day) (hour/ns) -86: Performance: 92.928 0.258 +86: Performance: 23.180 1.035 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (49 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (107 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 @@ -206866,9 +207449,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.043 0.021 199.7 +86: Time: 0.043 0.022 199.6 86: (ns/day) (hour/ns) -86: Performance: 68.488 0.350 +86: Performance: 68.045 0.353 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -206887,14 +207470,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.035 0.017 199.5 +86: Time: 0.036 0.018 199.6 86: (ns/day) (hour/ns) -86: Performance: 84.419 0.284 +86: Performance: 82.358 0.291 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (46 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (60 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -206954,9 +207537,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.043 0.022 199.7 +86: Time: 0.046 0.023 199.5 86: (ns/day) (hour/ns) -86: Performance: 68.084 0.353 +86: Performance: 64.059 0.375 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -206975,14 +207558,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.017 199.5 +86: Time: 0.054 0.027 199.6 86: (ns/day) (hour/ns) -86: Performance: 86.529 0.277 +86: Performance: 54.092 0.444 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (49 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (92 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -207034,9 +207617,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.044 0.022 199.6 +86: Time: 0.039 0.019 199.6 86: (ns/day) (hour/ns) -86: Performance: 66.297 0.362 +86: Performance: 75.412 0.318 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -207055,14 +207638,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.033 0.016 199.4 +86: Time: 0.075 0.037 199.7 86: (ns/day) (hour/ns) -86: Performance: 89.549 0.268 +86: Performance: 39.185 0.612 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (50 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (64 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/25 @@ -207120,9 +207703,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.042 0.021 199.6 +86: Time: 0.037 0.018 199.7 86: (ns/day) (hour/ns) -86: Performance: 69.938 0.343 +86: Performance: 80.017 0.300 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -207140,15 +207723,18 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 15 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.035 0.017 199.7 +86: Time: 0.106 0.053 199.8 86: (ns/day) (hour/ns) -86: Performance: 84.626 0.284 +86: Performance: 27.652 0.868 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (46 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (88 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -207210,9 +207796,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.041 0.021 199.7 +86: Time: 0.043 0.022 199.5 86: (ns/day) (hour/ns) -86: Performance: 71.359 0.336 +86: Performance: 67.917 0.353 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -207231,14 +207817,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.035 0.017 199.6 +86: Time: 0.035 0.017 199.4 86: (ns/day) (hour/ns) -86: Performance: 84.196 0.285 +86: Performance: 84.789 0.283 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (49 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (62 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -207292,9 +207878,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.043 0.022 199.6 +86: Time: 0.135 0.068 199.9 86: (ns/day) (hour/ns) -86: Performance: 67.553 0.355 +86: Performance: 21.666 1.108 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -207313,14 +207899,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.032 0.016 199.6 +86: Time: 0.039 0.020 199.6 86: (ns/day) (hour/ns) -86: Performance: 90.754 0.264 +86: Performance: 75.062 0.320 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (49 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (140 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/30 @@ -207383,9 +207969,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.033 0.017 199.7 +86: Time: 3.073 1.536 200.0 86: (ns/day) (hour/ns) -86: Performance: 87.795 0.273 +86: Performance: 0.956 25.103 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -207403,14 +207989,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.012 199.3 +86: Time: 0.104 0.052 199.7 86: (ns/day) (hour/ns) -86: Performance: 125.496 0.191 +86: Performance: 28.219 0.850 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (168 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (2068 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]: @@ -207477,9 +208063,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.035 0.018 199.5 +86: Time: 0.056 0.028 199.7 86: (ns/day) (hour/ns) -86: Performance: 83.679 0.287 +86: Performance: 52.276 0.459 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -207497,14 +208083,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.012 199.2 +86: Time: 0.109 0.054 199.7 86: (ns/day) (hour/ns) -86: Performance: 118.441 0.203 +86: Performance: 27.008 0.889 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (138 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (779 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/34 @@ -207565,9 +208151,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.017 199.5 +86: Time: 0.056 0.028 199.7 86: (ns/day) (hour/ns) -86: Performance: 87.093 0.276 +86: Performance: 52.481 0.457 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -207586,14 +208172,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.027 0.013 199.3 +86: Time: 0.102 0.051 199.8 86: (ns/day) (hour/ns) -86: Performance: 109.448 0.219 +86: Performance: 28.908 0.830 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (146 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (643 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]: @@ -207656,9 +208242,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.038 0.019 199.5 +86: Time: 0.078 0.039 199.8 86: (ns/day) (hour/ns) -86: Performance: 76.169 0.315 +86: Performance: 37.724 0.636 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -207677,14 +208263,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.012 199.4 +86: Time: 0.076 0.038 199.8 86: (ns/day) (hour/ns) -86: Performance: 125.644 0.191 +86: Performance: 38.523 0.623 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (143 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (887 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_input.mdp]: @@ -207739,9 +208325,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.033 0.016 199.5 +86: Time: 0.080 0.040 199.6 86: (ns/day) (hour/ns) -86: Performance: 90.117 0.266 +86: Performance: 36.727 0.653 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -207760,14 +208346,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.011 199.4 +86: Time: 0.069 0.035 199.7 86: (ns/day) (hour/ns) -86: Performance: 129.026 0.186 +86: Performance: 42.529 0.564 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (140 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (759 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40 @@ -207834,9 +208420,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.032 0.016 199.6 +86: Time: 0.043 0.021 199.6 86: (ns/day) (hour/ns) -86: Performance: 90.981 0.264 +86: Performance: 68.456 0.351 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -207855,14 +208441,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.027 0.014 199.4 +86: Time: 0.069 0.035 199.7 86: (ns/day) (hour/ns) -86: Performance: 106.658 0.225 +86: Performance: 42.314 0.567 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (141 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (383 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]: @@ -207931,9 +208517,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.017 199.2 +86: Time: 0.047 0.024 199.6 86: (ns/day) (hour/ns) -86: Performance: 86.681 0.277 +86: Performance: 62.133 0.386 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -207952,14 +208538,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.027 0.014 199.3 +86: Time: 0.034 0.017 199.6 86: (ns/day) (hour/ns) -86: Performance: 106.892 0.225 +86: Performance: 85.202 0.282 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (147 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (570 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]: @@ -208022,9 +208608,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.032 0.016 199.4 +86: Time: 0.039 0.019 199.7 86: (ns/day) (hour/ns) -86: Performance: 90.748 0.264 +86: Performance: 75.619 0.317 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -208043,14 +208629,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.029 0.014 199.4 +86: Time: 0.077 0.039 199.7 86: (ns/day) (hour/ns) -86: Performance: 102.480 0.234 +86: Performance: 38.055 0.631 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (150 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (767 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/45 @@ -208109,9 +208695,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.036 0.018 199.6 +86: Time: 0.043 0.022 199.8 86: (ns/day) (hour/ns) -86: Performance: 81.857 0.293 +86: Performance: 67.838 0.354 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -208130,14 +208716,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.027 0.014 199.5 +86: Time: 0.064 0.032 199.8 86: (ns/day) (hour/ns) -86: Performance: 108.534 0.221 +86: Performance: 45.520 0.527 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (150 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (781 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 @@ -208194,9 +208780,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.035 0.018 199.5 +86: Time: 0.071 0.036 199.7 86: (ns/day) (hour/ns) -86: Performance: 82.734 0.290 +86: Performance: 41.254 0.582 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -208215,14 +208801,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.012 199.2 +86: Time: 0.034 0.017 199.5 86: (ns/day) (hour/ns) -86: Performance: 117.694 0.204 +86: Performance: 85.280 0.281 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (147 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (798 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50 @@ -208287,9 +208873,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.044 0.022 199.6 +86: Time: 0.123 0.061 199.9 86: (ns/day) (hour/ns) -86: Performance: 67.189 0.357 +86: Performance: 23.938 1.003 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -208308,14 +208894,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.011 199.5 +86: Time: 0.036 0.018 199.6 86: (ns/day) (hour/ns) -86: Performance: 128.942 0.186 +86: Performance: 80.883 0.297 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (166 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (615 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]: @@ -208384,9 +208970,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.033 0.016 199.4 +86: Time: 0.049 0.025 199.6 86: (ns/day) (hour/ns) -86: Performance: 89.603 0.268 +86: Performance: 59.244 0.405 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -208405,14 +208991,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.029 0.014 199.4 +86: Time: 0.053 0.026 199.6 86: (ns/day) (hour/ns) -86: Performance: 101.717 0.236 +86: Performance: 55.654 0.431 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (142 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (379 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]: @@ -208473,9 +209059,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.032 0.016 199.5 +86: Time: 0.122 0.061 199.8 86: (ns/day) (hour/ns) -86: Performance: 90.601 0.265 +86: Performance: 23.989 1.000 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -208494,14 +209080,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.012 199.2 +86: Time: 0.029 0.015 199.4 86: (ns/day) (hour/ns) -86: Performance: 120.350 0.199 +86: Performance: 99.419 0.241 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (143 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (480 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/55 @@ -208514,7 +209100,7 @@ 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/58 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 (0 ms) -86: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (2783 ms total) +86: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (12000 ms total) 86: 86: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 @@ -208566,9 +209152,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.027 0.013 199.3 +86: Time: 0.023 0.011 199.3 86: (ns/day) (hour/ns) -86: Performance: 109.178 0.220 +86: Performance: 127.765 0.188 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -208586,14 +209172,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.031 0.015 199.7 +86: Time: 0.028 0.014 199.7 86: (ns/day) (hour/ns) -86: Performance: 95.833 0.250 +86: Performance: 105.712 0.227 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (34 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (75 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: @@ -208643,9 +209229,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.012 199.5 +86: Time: 0.024 0.012 199.4 86: (ns/day) (hour/ns) -86: Performance: 123.185 0.195 +86: Performance: 124.231 0.193 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -208663,14 +209249,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.029 0.015 199.7 +86: Time: 0.041 0.021 199.8 86: (ns/day) (hour/ns) -86: Performance: 99.810 0.240 +86: Performance: 71.060 0.338 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (31 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (52 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -208728,9 +209314,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.012 199.6 +86: Time: 0.034 0.017 199.7 86: (ns/day) (hour/ns) -86: Performance: 123.513 0.194 +86: Performance: 85.201 0.282 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -208748,14 +209334,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.031 0.016 199.7 +86: Time: 0.027 0.014 199.8 86: (ns/day) (hour/ns) -86: Performance: 93.388 0.257 +86: Performance: 106.868 0.225 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (32 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (41 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 @@ -208803,9 +209389,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.012 199.6 +86: Time: 0.039 0.020 199.6 86: (ns/day) (hour/ns) -86: Performance: 123.548 0.194 +86: Performance: 74.621 0.322 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -208824,14 +209410,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.028 0.014 199.6 +86: Time: 0.038 0.019 199.8 86: (ns/day) (hour/ns) -86: Performance: 104.541 0.230 +86: Performance: 78.081 0.307 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (30 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (78 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: @@ -208877,9 +209463,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.029 0.014 199.6 +86: Time: 0.039 0.019 199.6 86: (ns/day) (hour/ns) -86: Performance: 101.865 0.236 +86: Performance: 75.627 0.317 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -208898,14 +209484,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.031 0.016 199.4 +86: Time: 0.046 0.023 199.6 86: (ns/day) (hour/ns) -86: Performance: 93.952 0.255 +86: Performance: 63.990 0.375 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (35 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (49 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: @@ -208959,9 +209545,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.012 199.4 +86: Time: 0.193 0.096 199.9 86: (ns/day) (hour/ns) -86: Performance: 118.972 0.202 +86: Performance: 15.229 1.576 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -208980,14 +209566,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.028 0.014 199.5 +86: Time: 0.192 0.096 199.9 86: (ns/day) (hour/ns) -86: Performance: 103.684 0.231 +86: Performance: 15.269 1.572 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (31 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (225 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -209033,9 +209619,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.029 0.015 199.4 +86: Time: 0.033 0.017 199.6 86: (ns/day) (hour/ns) -86: Performance: 101.182 0.237 +86: Performance: 88.437 0.271 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -209054,14 +209640,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.047 0.023 199.7 +86: Time: 0.037 0.019 199.7 86: (ns/day) (hour/ns) -86: Performance: 63.063 0.381 +86: Performance: 79.102 0.303 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (49 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (48 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -209114,10 +209700,13 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 48 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.030 0.015 199.6 +86: Time: 0.084 0.042 199.8 86: (ns/day) (hour/ns) -86: Performance: 97.980 0.245 +86: Performance: 34.966 0.686 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -209136,14 +209725,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.047 0.023 199.6 +86: Time: 0.043 0.021 199.7 86: (ns/day) (hour/ns) -86: Performance: 62.749 0.382 +86: Performance: 68.885 0.348 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (45 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (103 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_input.mdp]: @@ -209197,9 +209786,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.031 0.015 199.6 +86: Time: 0.038 0.019 199.6 86: (ns/day) (hour/ns) -86: Performance: 95.712 0.251 +86: Performance: 76.962 0.312 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -209218,14 +209807,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.047 0.023 199.7 +86: Time: 0.035 0.017 199.7 86: (ns/day) (hour/ns) -86: Performance: 62.731 0.383 +86: Performance: 84.333 0.285 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (50 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (57 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]: @@ -209285,9 +209874,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.028 0.014 199.4 +86: Time: 0.036 0.018 199.5 86: (ns/day) (hour/ns) -86: Performance: 103.308 0.232 +86: Performance: 81.708 0.294 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -209306,14 +209895,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.048 0.024 199.7 +86: Time: 0.036 0.018 199.7 86: (ns/day) (hour/ns) -86: Performance: 61.581 0.390 +86: Performance: 81.332 0.295 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (49 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (62 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: @@ -209367,9 +209956,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.029 0.015 199.5 +86: Time: 0.026 0.013 199.4 86: (ns/day) (hour/ns) -86: Performance: 99.486 0.241 +86: Performance: 112.761 0.213 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -209388,14 +209977,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.046 0.023 199.6 +86: Time: 0.076 0.038 199.8 86: (ns/day) (hour/ns) -86: Performance: 63.329 0.379 +86: Performance: 38.569 0.622 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (49 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (99 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -209446,9 +210035,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.032 0.016 199.4 +86: Time: 0.065 0.033 199.6 86: (ns/day) (hour/ns) -86: Performance: 90.221 0.266 +86: Performance: 44.844 0.535 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -209467,14 +210056,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.044 0.022 199.5 +86: Time: 0.036 0.018 199.5 86: (ns/day) (hour/ns) -86: Performance: 66.418 0.361 +86: Performance: 81.378 0.295 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (46 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (57 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -209525,9 +210114,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.030 0.015 199.4 +86: Time: 0.094 0.047 199.7 86: (ns/day) (hour/ns) -86: Performance: 98.032 0.245 +86: Performance: 31.300 0.767 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -209546,14 +210135,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.046 0.023 199.6 +86: Time: 0.034 0.017 199.6 86: (ns/day) (hour/ns) -86: Performance: 63.284 0.379 +86: Performance: 85.534 0.281 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (49 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (74 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_input.mdp]: @@ -209612,9 +210201,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.029 0.015 199.4 +86: Time: 0.040 0.020 199.6 86: (ns/day) (hour/ns) -86: Performance: 101.262 0.237 +86: Performance: 73.818 0.325 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -209633,14 +210222,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.045 0.022 199.7 +86: Time: 0.034 0.017 199.7 86: (ns/day) (hour/ns) -86: Performance: 65.613 0.366 +86: Performance: 86.638 0.277 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (50 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (43 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_input.mdp]: @@ -209691,9 +210280,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.029 0.015 199.5 +86: Time: 0.088 0.044 199.7 86: (ns/day) (hour/ns) -86: Performance: 101.222 0.237 +86: Performance: 33.459 0.717 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -209712,14 +210301,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.046 0.023 199.7 +86: Time: 0.064 0.032 199.8 86: (ns/day) (hour/ns) -86: Performance: 63.477 0.378 +86: Performance: 45.974 0.522 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (49 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (180 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -209778,9 +210367,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.027 0.013 199.3 +86: Time: 0.039 0.020 199.7 86: (ns/day) (hour/ns) -86: Performance: 109.186 0.220 +86: Performance: 74.864 0.321 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -209797,15 +210386,18 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 21 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.035 0.017 199.6 +86: Time: 0.078 0.039 199.9 86: (ns/day) (hour/ns) -86: Performance: 84.198 0.285 +86: Performance: 37.478 0.640 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (139 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (377 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]: @@ -209864,9 +210456,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.013 199.0 +86: Time: 0.086 0.043 199.7 86: (ns/day) (hour/ns) -86: Performance: 117.474 0.204 +86: Performance: 33.951 0.707 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -209883,15 +210475,18 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 30 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.032 0.016 199.6 +86: Time: 0.107 0.054 199.8 86: (ns/day) (hour/ns) -86: Performance: 90.506 0.265 +86: Performance: 27.357 0.877 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (143 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (463 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: @@ -209958,9 +210553,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.041 0.021 199.6 +86: Time: 0.030 0.015 199.2 86: (ns/day) (hour/ns) -86: Performance: 70.666 0.340 +86: Performance: 96.277 0.249 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -209978,14 +210573,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.033 0.016 199.5 +86: Time: 0.064 0.032 199.8 86: (ns/day) (hour/ns) -86: Performance: 90.146 0.266 +86: Performance: 45.905 0.523 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (146 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (711 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 @@ -210042,9 +210637,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.028 0.014 199.4 +86: Time: 0.059 0.030 199.5 86: (ns/day) (hour/ns) -86: Performance: 104.929 0.229 +86: Performance: 49.742 0.482 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -210063,14 +210658,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.035 0.018 199.5 +86: Time: 0.048 0.024 199.6 86: (ns/day) (hour/ns) -86: Performance: 83.636 0.287 +86: Performance: 61.160 0.392 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (148 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (763 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: @@ -210125,9 +210720,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.027 0.014 199.5 +86: Time: 0.024 0.012 199.0 86: (ns/day) (hour/ns) -86: Performance: 107.107 0.224 +86: Performance: 121.133 0.198 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -210146,14 +210741,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.035 0.017 199.5 +86: Time: 0.124 0.062 199.8 86: (ns/day) (hour/ns) -86: Performance: 84.328 0.285 +86: Performance: 23.632 1.016 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (147 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (782 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -210216,9 +210811,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.026 0.013 199.5 +86: Time: 0.031 0.016 199.2 86: (ns/day) (hour/ns) -86: Performance: 111.583 0.215 +86: Performance: 93.098 0.258 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -210237,14 +210832,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.033 0.016 199.3 +86: Time: 0.067 0.033 199.8 86: (ns/day) (hour/ns) -86: Performance: 89.926 0.267 +86: Performance: 43.877 0.547 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (142 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (422 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -210299,9 +210894,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.028 0.014 199.6 +86: Time: 0.036 0.018 199.6 86: (ns/day) (hour/ns) -86: Performance: 103.901 0.231 +86: Performance: 80.385 0.299 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -210320,14 +210915,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.038 0.019 199.5 +86: Time: 0.063 0.031 199.8 86: (ns/day) (hour/ns) -86: Performance: 77.945 0.308 +86: Performance: 46.852 0.512 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (180 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (517 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]: @@ -210390,9 +210985,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.032 0.016 199.5 +86: Time: 0.027 0.014 199.4 86: (ns/day) (hour/ns) -86: Performance: 91.021 0.264 +86: Performance: 106.633 0.225 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -210411,14 +211006,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.037 0.019 199.5 +86: Time: 0.489 0.244 200.0 86: (ns/day) (hour/ns) -86: Performance: 78.241 0.307 +86: Performance: 6.011 3.993 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (158 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (830 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]: @@ -210481,9 +211076,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.027 0.014 199.5 +86: Time: 2.448 1.224 200.0 86: (ns/day) (hour/ns) -86: Performance: 108.113 0.222 +86: Performance: 1.200 20.004 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -210502,14 +211097,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.030 0.015 199.6 +86: Time: 0.173 0.086 199.9 86: (ns/day) (hour/ns) -86: Performance: 98.233 0.244 +86: Performance: 17.007 1.411 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (163 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (1700 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: @@ -210578,9 +211173,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.028 0.014 199.5 +86: Time: 0.038 0.019 199.4 86: (ns/day) (hour/ns) -86: Performance: 104.295 0.230 +86: Performance: 76.620 0.313 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -210599,14 +211194,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.036 0.018 199.5 +86: Time: 0.069 0.035 199.8 86: (ns/day) (hour/ns) -86: Performance: 80.505 0.298 +86: Performance: 42.427 0.566 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (163 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (450 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -210669,9 +211264,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.028 0.014 199.4 +86: Time: 0.039 0.020 199.0 86: (ns/day) (hour/ns) -86: Performance: 103.425 0.232 +86: Performance: 74.862 0.321 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -210690,14 +211285,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.037 0.018 199.5 +86: Time: 0.034 0.017 198.8 86: (ns/day) (hour/ns) -86: Performance: 80.190 0.299 +86: Performance: 85.851 0.280 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (147 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (520 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -210757,9 +211352,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.026 0.013 199.5 +86: Time: 0.029 0.015 198.8 86: (ns/day) (hour/ns) -86: Performance: 110.768 0.217 +86: Performance: 99.058 0.242 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -210778,14 +211373,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.032 0.016 199.4 +86: Time: 0.050 0.025 199.6 86: (ns/day) (hour/ns) -86: Performance: 90.985 0.264 +86: Performance: 58.857 0.408 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (139 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (379 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_input.mdp]: @@ -210845,9 +211440,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.013 199.5 +86: Time: 0.026 0.013 199.3 86: (ns/day) (hour/ns) -86: Performance: 116.550 0.206 +86: Performance: 113.946 0.211 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -210866,14 +211461,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.033 0.017 199.5 +86: Time: 0.048 0.024 199.6 86: (ns/day) (hour/ns) -86: Performance: 88.569 0.271 +86: Performance: 60.988 0.394 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (142 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (390 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]: @@ -210941,9 +211536,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.026 0.013 199.4 +86: Time: 0.030 0.015 199.1 86: (ns/day) (hour/ns) -86: Performance: 112.956 0.212 +86: Performance: 98.962 0.243 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -210962,14 +211557,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.038 0.019 199.4 +86: Time: 0.047 0.024 199.5 86: (ns/day) (hour/ns) -86: Performance: 77.405 0.310 +86: Performance: 61.881 0.388 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (144 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (427 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: @@ -211029,9 +211624,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.026 0.013 199.5 +86: Time: 0.044 0.022 199.6 86: (ns/day) (hour/ns) -86: Performance: 110.934 0.216 +86: Performance: 67.018 0.358 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -211050,15 +211645,15 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.041 0.021 199.6 +86: Time: 0.073 0.036 199.7 86: (ns/day) (hour/ns) -86: Performance: 71.068 0.338 +86: Performance: 40.380 0.594 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (152 ms) -86: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (2899 ms total) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (441 ms) +86: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (10449 ms total) 86: 86: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest 86: [ RUN ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 @@ -211119,9 +211714,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.045 0.023 199.7 +86: Time: 0.066 0.033 199.7 86: (ns/day) (hour/ns) -86: Performance: 64.532 0.372 +86: Performance: 44.299 0.542 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -211139,15 +211734,15 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.040 0.020 199.6 +86: Time: 0.354 0.177 199.9 86: (ns/day) (hour/ns) -86: Performance: 73.862 0.325 +86: Performance: 8.295 2.893 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (48 ms) -86: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (48 ms total) +86: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (232 ms) +86: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (232 ms total) 86: 86: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 @@ -211208,9 +211803,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.040 0.020 199.4 +86: Time: 0.318 0.159 199.9 86: (ns/day) (hour/ns) -86: Performance: 72.513 0.331 +86: Performance: 9.233 2.599 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -211227,21 +211822,24 @@ 86: 86: Writing final coordinates. 86: +86: NOTE: 13 % of the run time was spent in pair search, +86: you might want to increase nstlist (this has no effect on accuracy) +86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.047 0.024 199.4 +86: Time: 0.122 0.061 199.8 86: (ns/day) (hour/ns) -86: Performance: 61.805 0.388 +86: Performance: 24.009 1.000 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (50 ms) -86: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (50 ms total) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (235 ms) +86: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (235 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 94 tests from 4 test suites ran. (5889 ms total) +86: [==========] 94 tests from 4 test suites ran. (23057 ms total) 86: [ PASSED ] 94 tests. -86/87 Test #86: MdrunSimulatorComparison .................. Passed 5.90 sec +86/87 Test #86: MdrunSimulatorComparison .................. Passed 23.07 sec test 87 Start 87: MdrunVirtualSiteTests @@ -211310,24 +211908,24 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 7.5%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 3.0%. +87: Average load imbalance: 0.5%. +87: The balanceable part of the MD step is 34%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 62 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 199.4 +87: Time: 0.074 0.057 129.7 87: (ns/day) (hour/ns) -87: Performance: 58.820 0.408 +87: Performance: 13.708 1.751 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: trr version: GMX_trn_file (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (19 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (233 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -211381,23 +211979,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. +87: Average load imbalance: 4.5%. 87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 199.3 +87: Time: 0.043 0.022 199.3 87: (ns/day) (hour/ns) -87: Performance: 58.499 0.410 +87: Performance: 35.704 0.672 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (18 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (42 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -211452,23 +212050,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.0%. +87: Average load imbalance: 1.5%. 87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 199.3 +87: Time: 0.036 0.018 198.7 87: (ns/day) (hour/ns) -87: Performance: 64.946 0.370 +87: Performance: 42.762 0.561 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (15 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (55 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -211529,18 +212127,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 38 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.013 199.4 +87: Time: 0.038 0.019 199.1 87: (ns/day) (hour/ns) -87: Performance: 57.666 0.416 +87: Performance: 40.492 0.593 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (21 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (131 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -211601,18 +212199,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.012 199.4 +87: Time: 0.032 0.016 199.1 87: (ns/day) (hour/ns) -87: Performance: 62.672 0.383 +87: Performance: 48.045 0.500 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (19 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (297 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -211673,18 +212271,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 68 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 199.4 +87: Time: 0.091 0.049 183.7 87: (ns/day) (hour/ns) -87: Performance: 55.085 0.436 +87: Performance: 15.779 1.521 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (21 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (75 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -211750,18 +212348,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 59 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.013 199.4 +87: Time: 0.051 0.025 199.5 87: (ns/day) (hour/ns) -87: Performance: 60.869 0.394 +87: Performance: 30.639 0.783 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (20 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (59 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -211827,18 +212425,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 65 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 199.3 +87: Time: 0.131 0.079 165.7 87: (ns/day) (hour/ns) -87: Performance: 64.938 0.370 +87: Performance: 9.824 2.443 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (19 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (144 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -211908,14 +212506,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 199.2 +87: Time: 0.033 0.017 199.3 87: (ns/day) (hour/ns) -87: Performance: 64.780 0.370 +87: Performance: 46.281 0.519 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (20 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (96 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -211970,23 +212568,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.0%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 8.1%. +87: The balanceable part of the MD step is 31%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.5%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 199.5 +87: Time: 0.034 0.017 199.2 87: (ns/day) (hour/ns) -87: Performance: 58.892 0.408 +87: Performance: 45.735 0.525 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (17 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (265 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -212040,23 +212638,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.8%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.012 199.3 +87: Time: 0.033 0.017 199.0 87: (ns/day) (hour/ns) -87: Performance: 62.771 0.382 +87: Performance: 46.633 0.515 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (17 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (31 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -212119,18 +212717,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 28 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 18 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 199.2 +87: Time: 0.459 0.230 199.9 87: (ns/day) (hour/ns) -87: Performance: 63.350 0.379 +87: Performance: 3.384 7.092 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (20 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (914 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -212191,18 +212793,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 64 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 199.3 +87: Time: 0.062 0.047 131.7 87: (ns/day) (hour/ns) -87: Performance: 59.095 0.406 +87: Performance: 16.629 1.443 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (21 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (91 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -212269,14 +212871,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 199.3 +87: Time: 0.025 0.013 199.2 87: (ns/day) (hour/ns) -87: Performance: 63.483 0.378 +87: Performance: 61.027 0.393 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (20 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (271 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -212341,14 +212943,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 199.3 +87: Time: 0.035 0.017 199.0 87: (ns/day) (hour/ns) -87: Performance: 57.550 0.417 +87: Performance: 44.560 0.539 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (21 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (98 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -212411,18 +213013,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 199.4 +87: Time: 0.028 0.014 199.2 87: (ns/day) (hour/ns) -87: Performance: 55.846 0.430 +87: Performance: 55.857 0.430 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (22 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (382 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -212487,14 +213089,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.012 199.4 +87: Time: 0.029 0.015 199.3 87: (ns/day) (hour/ns) -87: Performance: 62.552 0.384 +87: Performance: 53.072 0.452 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (20 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (85 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -212555,18 +213157,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.013 199.2 +87: Time: 0.039 0.019 199.3 87: (ns/day) (hour/ns) -87: Performance: 61.713 0.389 +87: Performance: 40.097 0.599 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (20 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (407 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -212639,18 +213241,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 199.4 +87: Time: 0.028 0.014 199.3 87: (ns/day) (hour/ns) -87: Performance: 57.208 0.420 +87: Performance: 54.618 0.439 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (24 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (69 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -212715,14 +213317,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 199.5 +87: Time: 0.036 0.018 199.5 87: (ns/day) (hour/ns) -87: Performance: 59.136 0.406 +87: Performance: 42.564 0.564 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (23 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (118 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -212783,18 +213385,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 39 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 199.4 +87: Time: 0.040 0.020 199.3 87: (ns/day) (hour/ns) -87: Performance: 60.266 0.398 +87: Performance: 38.641 0.621 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (26 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (75 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -212807,25 +213409,25 @@ 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (432 ms total) +87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (3955 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 37 tests from 2 test suites ran. (459 ms total) +87: [==========] 37 tests from 2 test suites ran. (3991 ms total) 87: [ PASSED ] 37 tests. -87/87 Test #87: MdrunVirtualSiteTests ..................... Passed 0.47 sec +87/87 Test #87: MdrunVirtualSiteTests ..................... Passed 4.00 sec 100% tests passed, 0 tests failed out of 87 Label Time Summary: -GTest = 116.42 sec*proc (85 tests) -IntegrationTest = 63.15 sec*proc (28 tests) -MpiTest = 64.89 sec*proc (21 tests) -QuickGpuTest = 15.02 sec*proc (20 tests) -SlowGpuTest = 90.74 sec*proc (14 tests) -SlowTest = 50.83 sec*proc (13 tests) -UnitTest = 2.44 sec*proc (44 tests) +GTest = 500.41 sec*proc (85 tests) +IntegrationTest = 261.96 sec*proc (28 tests) +MpiTest = 338.62 sec*proc (21 tests) +QuickGpuTest = 66.04 sec*proc (20 tests) +SlowGpuTest = 397.99 sec*proc (14 tests) +SlowTest = 209.82 sec*proc (13 tests) +UnitTest = 28.63 sec*proc (44 tests) -Total Test time (real) = 67.19 sec +Total Test time (real) = 266.37 sec touch build-basic dh_testdir LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2024.4/build/mpi/lib /usr/bin/make -j12 -C build/mpi @@ -212838,175 +213440,178 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/parser.cpp +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection && 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CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/scanner.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 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+/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/scanner.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractoption.cpp -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/energyterm.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +[ 0%] Built target release-version-info make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include 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/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/eigensolver.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/mdrun.cpp -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractsection.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwlzh.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/mdrun.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/atomic.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwt.c cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/pthreads.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/gmx_arpack.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [ 2%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/coder.c cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/legacymodules.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwt.c +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/coder.c +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar_neuralnetworkcompute.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 2%] Built target lmfit_objlib +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvaratoms.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/dict.c +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/fixpoint.c +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffman.c +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffmem.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractsection.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 2%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/basicoptions.cpp [ 2%] Built target energyanalysis cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/behaviorcollection.cpp -[ 2%] Built target gmx_objlib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 2%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoption.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/fixpoint.c -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffman.c +[ 2%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoptionmanager.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/options.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffmem.c cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsassigner.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/lz77.c -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsection.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/merge_sort.c cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/mtf.c cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/rle.c cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/tng_compress.c -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/timeunitmanager.cpp -[ 2%] Built target mdrun_objlib -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/xtc2.c +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/treesupport.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [ 2%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/xtc3.c +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/tng_io.c +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/md5.c cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_alchlambda.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/output.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_apath.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF 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'/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_distances.cpp -[ 4%] Built target tng_io_obj -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_gpath.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 4%] Built target options +[ 2%] Built target options +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_gpath.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_neuralnetwork.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_protein.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_volmaps.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 4%] Built target tng_io_obj +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvargrid.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarmodule.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarparse.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_system.cpp @@ -213016,53 +213621,50 @@ cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript_commands.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript_commands_bias.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 4%] Built target pulling cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript_commands_colvar.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/nr_jacobi.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullcoordexpressionparser.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullutil.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/transformationcoordinate.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 4%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidegpuusage.cpp +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/findallgputasks.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/constraintelement.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/reportgpuusage.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/energydata.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/expandedensembleelement.cpp -[ 8%] Built target colvars_objlib +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include 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/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/modularsimulator.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include 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colvars_objlib cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include 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-std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 8%] Built target taskassignment cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include 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-fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -MF CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/exceptions.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include 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-fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/fatalerror.cpp In file included from /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/binaryinformation.cpp:87: /build/reproducible-path/gromacs-2024.4/build/mpi/src/include/buildinfo.h:73:9: warning: "HWLOC_VERSION" redefined 73 | #define HWLOC_VERSION "2.11.0" @@ -213106,7 +213709,6 @@ /usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15:9: note: this is the location of the previous definition 15 | #define HWLOC_VERSION "2.11.2" | ^~~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include 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/build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/fatalerror.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include 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/build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -MF CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/fileredirector.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/filestream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/filestream.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/futil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/futil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/futil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/futil.cpp @@ -213117,11 +213719,11 @@ cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include 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/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/int64_to_int.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetree.cpp -cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetreemdpwriter.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetreeserializer.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetreetransform.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/logger.cpp.o -MF CMakeFiles/libgromacs.dir/utility/logger.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/logger.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/logger.cpp +cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -MF CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/loggerbuilder.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include 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CMakeFiles/libgromacs.dir/utility/mpiinfo.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/mpiinfo.cpp @@ -213894,49 +214496,49 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include 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CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/resourceassignment.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include 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CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/context.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/gmxcalculatorcpu.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/resourceassignment.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include 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-I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/integrator.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp 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/build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/context.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include 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/build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/md.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include 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/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdmodule.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include 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-I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/molecules.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/nbnxmsetuphelpers.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/md.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi ../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdsignals.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/session.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [ 95%] Built target gmx +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdsignals.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include 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/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/transformations.cpp @@ -213956,10 +214558,10 @@ cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp/sessionresources.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/launch_0_2_1.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/module.cpp @@ -213968,19 +214570,16 @@ cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/export_tprfile.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/pycontext.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/pysystem.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/wrapped_exceptions_0_3_1.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/mpi_bindings.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_resources.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_resources.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_resources.a CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o /usr/bin/ranlib ../../../../lib/libgmxapi_extension_resources.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [ 97%] Built target gmxapi_extension_resources -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -MF CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o.d -o CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp/ensemblepotential.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/pycontext_create.cpp /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp: In lambda function: /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp:131:26: warning: 'void pybind11::exception::operator()(const char*) const [with type = gmxpy::Exception]' is deprecated: Please use py::set_error() instead (https://github.com/pybind/pybind11/pull/4772) [-Wdeprecated-declarations] 131 | baseException(message.c_str()); @@ -213996,22 +214595,27 @@ /usr/include/pybind11/pybind11.h:2625:10: note: declared here 2625 | void operator()(const char *message) const { set_error(*this, message); } | ^~~~~~~~ +cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/mpi_gromacs_support.cpp +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -MF CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o.d -o CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp/ensemblepotential.cpp /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/pysystem.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -MF CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o.d -o CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp/nullpotential.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/wrapped_exceptions_0_3_1.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_test.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_test.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_test.a CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o /usr/bin/ranlib ../../../../lib/libgmxapi_extension_test.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [ 97%] Built target gmxapi_extension_test -cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/mpi_bindings.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_ensemblepotential.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_ensemblepotential.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_ensemblepotential.a CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o @@ -214025,8 +214629,6 @@ /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/pythonmodule && /usr/bin/mpicxx -DGMX_DOUBLE=0 -Dgmxapi_extension_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o -MF CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o.d -o CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/pythonmodule/export_plugin.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/pycontext_create.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/mpi_gromacs_support.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/_gmxapi.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -flto -Wl,-z,relro -Wl,-z,now -shared -o gmxapi_staging/gmxapi/_gmxapi.cpython-312-x86_64-linux-gnu.so CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o ../../lib/libgmxapi_mpi.so.0.4.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.4/build/mpi/lib lto-wrapper: warning: using serial compilation of 4 LTRANS jobs @@ -214035,12 +214637,12 @@ /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -flto -Wl,-z,relro -Wl,-z,now -shared -o ../../../../lib/myplugin.cpython-312-x86_64-linux-gnu.so CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o ../../../../lib/libgmxapi_extension_ensemblepotential.a ../../../../lib/libgmxapi_extension_test.a ../../../../lib/libgmxapi_extension_resources.a ../../../../lib/libgmxapi_mpi.so.0.4.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.4/build/mpi/lib lto-wrapper: warning: using serial compilation of 3 LTRANS jobs lto-wrapper: note: see the '-flto' option documentation for more information -cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/pythonmodule && /usr/bin/strip /build/reproducible-path/gromacs-2024.4/build/mpi/lib/myplugin.cpython-312-x86_64-linux-gnu.so -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 97%] Built target gmxapi_extension cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/strip /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/gmxapi_staging/gmxapi/_gmxapi.cpython-312-x86_64-linux-gnu.so make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [ 97%] Built target _gmxapi +cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/pythonmodule && /usr/bin/strip /build/reproducible-path/gromacs-2024.4/build/mpi/lib/myplugin.cpython-312-x86_64-linux-gnu.so +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 97%] Built target gmxapi_extension cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libnblib_gmx.so.0 -o ../../lib/libnblib_gmx.so.0.1.0 CMakeFiles/nblib.dir/box.cpp.o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o CMakeFiles/nblib.dir/integrator.cpp.o CMakeFiles/nblib.dir/interactions.cpp.o CMakeFiles/nblib.dir/molecules.cpp.o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o CMakeFiles/nblib.dir/particlesequencer.cpp.o CMakeFiles/nblib.dir/particletype.cpp.o CMakeFiles/nblib.dir/simulationstate.cpp.o CMakeFiles/nblib.dir/topologyhelpers.cpp.o CMakeFiles/nblib.dir/topology.cpp.o CMakeFiles/nblib.dir/tpr.cpp.o CMakeFiles/nblib.dir/virials.cpp.o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o CMakeFiles/nblib.dir/util/setup.cpp.o -lm ../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/cmake -E cmake_symlink_library ../../lib/libnblib_gmx.so.0.1.0 ../../lib/libnblib_gmx.so.0 ../../lib/libnblib_gmx.so @@ -214084,9 +214686,9 @@ /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend @@ -214094,119 +214696,135 @@ cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/parser.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/scanner.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +[ 0%] Built target release-version-info +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/parser.cpp -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/eigensolver.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/gmx_arpack.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/scanner.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops 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src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/energyterm.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/mdrun.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra && 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractoption.cpp +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF 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-O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractoption.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd 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/build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/gmx.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/mdrun.cpp -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration 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CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/nonbonded_bench.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar_neuralnetworkcompute.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractsection.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/sparsematrix.cpp -[ 2%] Built target gmx_objlib +[ 2%] Built target energyanalysis cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/dict.c +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/basicoptions.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/fixpoint.c cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffman.c +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffmem.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' [ 2%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffmem.c cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/lz77.c cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/merge_sort.c +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/behaviorcollection.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/mtf.c +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoption.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvaratoms.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoptionmanager.cpp +[ 2%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/rle.c -[ 2%] Built target energyanalysis -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractsection.cpp +[ 2%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_abf.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/tng_compress.c +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_alb.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/options.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +[ 2%] Built target scanner cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/vals16.c cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/warnmalloc.c cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/widemuldiv.c cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/xtc2.c -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar_neuralnetworkcompute.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +[ 4%] Built target linearalgebra +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram_reweight_amd.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_meta.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_restraint.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/xtc3.c cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/tng_io.c cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF 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&& /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c 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/usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_apath.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsvisitor.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_combination.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/treesupport.cpp /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" @@ -214214,37 +214832,24 @@ /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include 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/build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_neuralnetwork.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull_rotation.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullcoordexpressionparser.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -[ 8%] Built target options +[ 6%] Built target options +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_protein.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_rotations.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +[ 8%] Built target tng_io_obj +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_volmaps.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvargrid.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarparse.cpp @@ -214259,54 +214864,51 @@ cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript_commands.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript_commands_bias.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript_commands_colvar.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +[ 10%] Built target pulling cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/nr_jacobi.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullcoordexpressionparser.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullutil.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/transformationcoordinate.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -[ 10%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidegpuusage.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidesimulationworkload.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/findallgputasks.cpp +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/reportgpuusage.cpp /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/resourcedivision.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/taskassignment.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/usergpuids.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp cd 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/constraintelement.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -[ 14%] Built target colvars_objlib cd 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/propagator.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +[ 14%] Built target taskassignment cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include 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-o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/referencetemperaturemanager.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/signallers.cpp @@ -215136,45 +215738,45 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/resourceassignment.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/box.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/context.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/integrator.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/resourceassignment.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/interactions.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro 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-I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/session.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' [ 95%] Built target gmx -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/session.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/molecules.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/status.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/particlesequencer.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/system.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/topologyhelpers.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/topology.cpp @@ -215198,17 +215800,17 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/samples/argon-forces-integration.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/samples/methane-water-integration.cpp -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/samples/argon-forces-integration.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.4/build/mpi-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' @@ -215234,117 +215836,117 @@ /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi 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src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 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src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 0%] Built target gmx_objlib /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 0%] Built target scanner /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 0%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/src/gtest-all.cc -[ 1%] Built target thread_mpi -[ 1%] Built target scanner make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 1%] Built target lmfit_objlib -[ 1%] Built target gmx_objlib -[ 2%] Built target tng_io_obj -[ 2%] Built target energyanalysis +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 1%] Built target tng_io_obj +[ 2%] Built target thread_mpi +[ 0%] Built target release-version-info [ 2%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 2%] Built target mdrun_objlib [ 2%] Built target options -[ 2%] Built target release-version-info -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 2%] Built target energyanalysis +[ 2%] Built target mdrun_objlib +[ 5%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 5%] Built target colvars_objlib [ 5%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -215375,10 +215977,10 @@ [ 55%] Built target libgromacs /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" @@ -215392,12 +215994,12 @@ [ 55%] Built target gmx /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color=" +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' @@ -215405,43 +216007,43 @@ /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2024.4/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/spc2.top [ 57%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. +cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2024.4/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/spc2.top make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 58%] Built target gmxapi_extension_resources -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build +[ 57%] Built target methane-water-integration +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 57%] Built target argon-forces-integration +[ 58%] Built target gmxapi_extension_resources +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 58%] Built target argon-forces-integration -[ 58%] Built target methane-water-integration [ 58%] Built target gmxapi_extension_ensemblepotential Generating 1-4 interactions: fudge = 0.5 Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -215459,7 +216061,7 @@ There were 2 NOTEs -Setting the LD random seed to -19005968 +Setting the LD random seed to -440729697 Generated 3 of the 3 non-bonded parameter combinations @@ -215492,11 +216094,11 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googlemock /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build +/usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -Dgtest_main_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -MF CMakeFiles/gtest_main.dir/src/gtest_main.cc.o.d -o CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -c /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/src/gtest_main.cc -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googlemock && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/src/gmock-all.cc cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest_main.dir/link.txt --verbose=1 @@ -215511,13 +216113,13 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -MF CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o.d -o CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/tests/test_histogram.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_histogram-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o" -o ../../../bin/gmxapi_extension_histogram-test ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.4/build/mpi/lib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' @@ -215580,90 +216182,87 @@ /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2024.4/build/mpi 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'/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection 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'/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/calcvir.cpp [ 59%] Built target utility-mpi-test /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' @@ -215672,31 +216271,63 @@ /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/tests/electricfield.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/calcvir.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [ 59%] Built target testutils-mpi-test -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/simulatorcomparison.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/simulatorcomparison.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [ 59%] Built target applied_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constrtestdata.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o +/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/biasstate.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 59%] Built target nonbonded-fep-test /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" @@ -215704,13 +216335,32 @@ /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/exclusions.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 59%] Built target nblib_test_infrastructure +[ 61%] Built target density_fitting_applied_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/energydrifttracker.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true 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/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include 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/build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/trajectorycomparison.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 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'/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constrtestdata.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/biasgrid.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 59%] Built target testutils-test +[ 62%] Built target qmmm_applied_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" @@ -215752,13 +216403,8 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests/haloexchange_mpi.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp -/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 61%] Built target onlinehelp-test-shared +[ 63%] Built target nbnxm-test /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" @@ -215766,15 +216412,18 @@ /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constrtestrunners.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/biassharing.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 64%] Built target onlinehelp-test-shared +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmegathertest.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 62%] Built target density_fitting_applied_forces-test +[ 64%] Built target domdec-test /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 62%] Built target qmmm_applied_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/defaultinitializationallocator.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/parrinellorahman.cpp /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" @@ -215800,36 +216441,33 @@ /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmesplinespreadtest.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/functions.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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-DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmetestcommon.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/shake.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pme.cpp /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/boxmatrix.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/simulationsignal.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/listoflists.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/logger.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 64%] Built target nbnxm-test +[ 66%] Built target hardware-test /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/enerdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/enerdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/enerdata.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 64%] Built target mdrunutility-test-shared +[ 66%] Built target ewald-test /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" @@ -215900,39 +216563,52 @@ /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -MF CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o.d -o CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/observablesreducer.cpp -make[4]: Leaving directory 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/multipletimestepping.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 66%] Built target mdspan-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/optimization.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests/pbcenums.cpp /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" @@ -215940,62 +216616,38 @@ /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/exponentialdistribution.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/cstringutil.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests/mshift.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 66%] Built target mdspan-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/mdgpugraph.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/gammadistribution.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build +/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd 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/build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/manager.cpp.o -MF CMakeFiles/restraintpotential-test.dir/manager.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/tests/manager.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/filenameoption.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 66%] Built target hardware-test -/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 66%] Built target restraintpotential-test +[ 67%] Built target pbcutil-test /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" @@ -216003,26 +216655,8 @@ /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/timing/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/timing/tests/timing.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/filenameoptionmanager.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/exponentialmovingaverage.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/fixedcapacityvector.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests/pbcenums.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 67%] Built target gpu_utils-test -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 67%] Built target pbcutil-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src 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directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" @@ -216030,21 +216664,51 @@ /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/atoms.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/timing/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/normaldistribution.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o" "CMakeFiles/mdlib-test.dir/settle.cpp.o" "CMakeFiles/mdlib-test.dir/settletestdata.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/shake.cpp.o" "CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o" "CMakeFiles/mdlib-test.dir/updategroups.cpp.o" "CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 67%] Built target timing-test +[ 68%] Built target mdtypes-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/functions.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/keyvaluetreeserializer.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/tests/pull.cpp +[ 68%] Built target restraintpotential-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/vectypes.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 70%] Built target mdlib-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/seed.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/timing-test.dir/timing.cpp.o" 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/tabulatednormaldistribution.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/threefry.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 68%] Built target taskassignment-test +[ 71%] Built target taskassignment-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/uniformintdistribution.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/option.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/exclusionblocks.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/stringutil.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/parrinellorahman.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 68%] Built target table-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" @@ -216080,23 +216726,57 @@ /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/compat/tests/mp11.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/exclusionblocks.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/threefry.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lmuparser -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/repeatingsection.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 68%] Built target ewald-test -/usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxana/tests 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/scalar_math.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp +/usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/tests/entropy.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/compat/tests/pointers.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src 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"CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 70%] Built target pull-test +[ 74%] Built target compat-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/textwriter.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 75%] Built target random-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/topsort.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/scalar_math.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test 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/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/settle.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/mtop.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/invertmatrix.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/path.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 72%] Built target gmxana-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/genion.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/matrix.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/symtab.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 74%] Built target mdtypes-test +[ 76%] Built target topology-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" @@ -216163,24 +216815,8 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd 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/build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/settletestrunners.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/multidimarray.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 75%] Built target random-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/genconf.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" @@ -216188,8 +216824,11 @@ /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/autocorr.cpp.o -MF CMakeFiles/correlations-test.dir/autocorr.cpp.o.d -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/tests/autocorr.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 75%] Built target pdb2gmx1-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/tests/correlationdataset.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/genrestr.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 75%] Built target topology-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 +[ 79%] Built target options-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/energyterm.cpp +[ 80%] Built target utility-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/legacyenergy.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/mock_datamodule.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 80%] Built target pdb2gmx1-test cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/tools/tests/report_methods.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/outputadapters.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/checkpoint.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 81%] Built target energyanalysis-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/setbothtime.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include 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'/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include 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Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 76%] Built target energyanalysis-test -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/mrcdensitymapheader.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/readinp.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 77%] Built target options-test +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/selectionoption.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 79%] Built target analysisdata-test-shared +[ 84%] Built target simd-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" @@ -216333,21 +216988,20 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/checkpoint.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/toputils.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -MF CMakeFiles/fileio-test.dir/mrcserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/mrcserializer.cpp -[ 79%] Built target mdrun-modules-test +[ 84%] Built target gmxpreprocess-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/interactiveMD.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 84%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" @@ -216355,41 +217009,40 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multiple_time_stepping.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/requirements.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/swapcoords.cpp +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/minimize.cpp.o -MF CMakeFiles/minimize-test.dir/minimize.cpp.o.d -o CMakeFiles/minimize-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/minimize.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_vector_operations.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/ewaldsurfaceterm.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/tngio.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 80%] Built target gmxpreprocess-test +[ 85%] Built target mdrun-output-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/xvgio.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/orires.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 81%] Built target mdlib-test +[ 85%] Built target mdrun-modules-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem 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CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/grompp.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/freezegroups.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" @@ -216416,33 +217062,42 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF 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/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF 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/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/setstarttime.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 87%] Built target selection-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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"CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 87%] Built target minimize-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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CMakeFiles/fileio-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" @@ -216466,35 +217118,15 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 83%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/settimestep.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd4_vector_operations.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/selectionoption.cpp -cd 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-[ 87%] Built target mdrun-multisim-test +[ 89%] Built target mdrun-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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'/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_constraints.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_constraints.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 87%] Built target mdrun-multisim-replex-test +[ 89%] Built target mdrun-non-integrator-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/freeenergy.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/toputils.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 87%] Built target mdrun-non-integrator-test +[ 90%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" @@ -216575,22 +217193,15 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/pull.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 87%] Built target mdrun-io-test +[ 90%] Built target mdrun-multisim-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/boxdeformation.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/pull_rotation.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 87%] Built target mdrun-mpi-pme-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -216598,13 +217209,16 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/simulator.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_basic.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 88%] Built target fileio-test +[ 90%] Built target mdrun-mpi-pme-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g 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'/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" @@ -216612,27 +217226,26 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 89%] Built target selection-test +[ 90%] Built target mdrun-coordination-basic-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 90%] Built target mdrun-coordination-constraints-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_coupling.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/restraint.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/runner.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 89%] Built target mdrun-coordination-constraints-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/DependInfo.cmake "--color=" @@ -216640,8 +217253,7 @@ /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/context.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 90%] Built target mdrun-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" @@ -216649,11 +217261,6 @@ /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow/tests/workflow.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 90%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/DependInfo.cmake "--color=" @@ -216661,15 +217268,51 @@ /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow/tests/workflow.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/restraint.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/status.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/runner.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [ 92%] Built target mdrun-fep-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/status.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/restraint.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 92%] Built target mdrun-coordination-coupling-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/runner.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 92%] Built target mdrun-simulator-comparison-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/stopsignaler.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 92%] Built target mdrun-rotation-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/version.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/status.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/stopsignaler.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-mpi-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 93%] Built target workflow-details-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external 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/build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 93%] Built target workflow-details-mpi-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/version.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" @@ -216677,39 +217320,26 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/integrator.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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../../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/system.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 93%] Built target workflow-details-test -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/tpr.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -[ 93%] Built target mdrun-rotation-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" @@ -216718,19 +217348,16 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/gmxcalculator.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 -[ 93%] Built target mdrun-simulator-comparison-test +[ 93%] Built target mdrun-pull-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/bondtypes.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/runner.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 93%] Built target mdrun-coordination-coupling-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" @@ -216738,25 +217365,16 @@ /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests/setup.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-mpi-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests/traits.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/interactions.cpp -[ 93%] Built target workflow-details-mpi-test +[ 93%] Built target gmxapi-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/version.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/gmxcalculator.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 93%] Built target mdrun-vsites-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" @@ -216764,144 +217382,120 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests/traits.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/interactions.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/particletype.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-mpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/nbkernelsystem.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/threadaffinity.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/particletype.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/simstate.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 93%] Built target gmxapi-test +[ 94%] Built target nblib-util-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 93%] Built target mdrun-pull-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/helpers.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 94%] Built target nblib-tpr-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 94%] Built target nblib-integrator-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build -[ 93%] Built target nblib-util-test make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/analysisdata.cpp -/usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests 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'/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/status.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp -[ 93%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/stopsignaler.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/virials.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 93%] Built target mdrunutility-mpi-test -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include 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/build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/nbnxmsetup.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp +[ 94%] Built target mdrunutility-mpi-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/filenm.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlineparser.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-mpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 94%] Built target nblib-integration-test -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/pargs.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/kernels.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 96%] Built target gmxapi-mpi-test -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/msd.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [ 96%] Built target analysisdata-test -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/rdf.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/sasa.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/select.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/scattering.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 96%] Built target nblib-listed-forces-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [ 97%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend @@ -216913,6 +217507,14 @@ make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [ 97%] Built target nblib-tests +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp +cd 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/build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trajectory.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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nblib-listed-forces-test cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" 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../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' @@ -216986,7 +217588,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1107559441 +1: Setting the LD random seed to -218366993 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -217009,10 +217611,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.063 0.031 199.8 +1: Time: 0.042 0.021 199.4 1: (ns/day) (hour/ns) -1: Performance: 16.165 1.485 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (145 ms) +1: Performance: 24.278 0.989 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (305 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -217045,7 +217647,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -717030983 +1: Setting the LD random seed to -1897990213 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -217068,10 +217670,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.035 0.017 199.3 +1: Time: 0.042 0.021 199.6 1: (ns/day) (hour/ns) -1: Performance: 28.950 0.829 -1: [ OK ] GmxApiTest.RunnerBasicMD (129 ms) +1: Performance: 23.981 1.001 +1: [ OK ] GmxApiTest.RunnerBasicMD (297 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -217108,7 +217710,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -33565185 +1: Setting the LD random seed to -621019268 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -217131,9 +217733,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.032 0.016 199.4 +1: Time: 0.047 0.024 199.7 1: (ns/day) (hour/ns) -1: Performance: 223.869 0.107 +1: Performance: 150.345 0.160 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -217151,11 +217753,14 @@ 1: 1: Writing final coordinates. 1: +1: NOTE: 29 % of the run time was spent in pair search, +1: you might want to increase nstlist (this has no effect on accuracy) +1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.031 0.016 199.3 +1: Time: 0.248 0.124 199.9 1: (ns/day) (hour/ns) -1: Performance: 224.994 0.107 -1: [ OK ] GmxApiTest.RunnerReinitialize (140 ms) +1: Performance: 28.562 0.840 +1: [ OK ] GmxApiTest.RunnerReinitialize (390 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -217188,7 +217793,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1112085249 +1: Setting the LD random seed to -269571276 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -217211,9 +217816,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.032 0.016 199.5 +1: Time: 0.037 0.018 199.5 1: (ns/day) (hour/ns) -1: Performance: 31.428 0.764 +1: Performance: 27.533 0.872 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -217253,11 +217858,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.028 0.014 199.5 +1: Time: 0.039 0.020 199.6 1: (ns/day) (hour/ns) -1: Performance: 35.893 0.669 +1: Performance: 25.880 0.927 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (134 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (302 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -217292,7 +217897,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -1355419916 +1: Setting the LD random seed to 1990066038 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -217314,10 +217919,13 @@ 1: 1: Writing final coordinates. 1: +1: NOTE: 22 % of the run time was spent in pair search, +1: you might want to increase nstlist (this has no effect on accuracy) +1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.028 0.014 199.4 +1: Time: 1.144 0.572 200.0 1: (ns/day) (hour/ns) -1: Performance: 59.501 0.403 +1: Performance: 1.475 16.273 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -217336,10 +217944,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.030 0.015 199.3 +1: Time: 0.032 0.016 199.3 1: (ns/day) (hour/ns) -1: Performance: 22.804 1.052 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (150 ms) +1: Performance: 21.249 1.129 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (839 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -217358,7 +217966,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -1168326785 +1: Setting the LD random seed to 1591606076 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -217377,17 +217985,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (89 ms) +1: [ OK ] GmxApiTest.SystemConstruction (159 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (791 ms total) +1: [----------] 9 tests from GmxApiTest (2295 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (804 ms total) +1: [==========] 9 tests from 1 test suite ran. (2319 ms total) 1: [ PASSED ] 9 tests. - 1/91 Test #1: GmxapiExternalInterfaceTests ................. Passed 1.08 sec + 1/91 Test #1: GmxapiExternalInterfaceTests ................. Passed 2.66 sec test 2 Start 2: GmxapiMpiTests @@ -217398,16 +218006,16 @@ 2: [----------] Global test environment set-up. 2: [----------] 13 tests from GmxApiTest 2: [ RUN ] GmxApiTest.AllContext -2: [ OK ] GmxApiTest.AllContext (28 ms) +2: [ OK ] GmxApiTest.AllContext (260 ms) 2: [ RUN ] GmxApiTest.NullContext 2: [ OK ] GmxApiTest.NullContext (0 ms) 2: [ RUN ] GmxApiTest.MpiWorldContext -2: [ OK ] GmxApiTest.MpiWorldContext (31 ms) +2: [ OK ] GmxApiTest.MpiWorldContext (74 ms) 2: [ RUN ] GmxApiTest.MpiSplitContext -2: [ OK ] GmxApiTest.MpiSplitContext (27 ms) +2: [ OK ] GmxApiTest.MpiSplitContext (38 ms) +2: Setting the LD random seed to 1574884841 2: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD -2: Setting the LD random seed to -570429697 -2: Setting the LD random seed to -1074286881 +2: Setting the LD random seed to -1176567893 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -217443,10 +218051,10 @@ 2: 2: 2: -2: There were 2 NOTEs -2: 2: This run will generate roughly 0 Mb of data 2: +2: There were 2 NOTEs +2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' @@ -217461,6 +218069,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -217470,14 +218086,6 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -217495,17 +218103,18 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 49 % of the run time was spent communicating energies, -2: you might want to increase some nst* mdp options +2: NOTE: 14 % of the run time was spent in domain decomposition, +2: 6 % of the run time was spent in pair search, +2: you might want to increase nstlist (this has no effect on accuracy) 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.072 0.018 399.0 +2: Time: 1.695 0.424 399.9 2: (ns/day) (hour/ns) -2: Performance: 28.044 0.856 -2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (158 ms) +2: Performance: 1.194 20.097 +2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (736 ms) +2: Setting the LD random seed to -33824838 2: [ RUN ] GmxApiTest.RunnerBasicMD -2: Setting the LD random seed to -407896065 -2: Setting the LD random seed to -1084001289 +2: Setting the LD random seed to -1687245897 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -217519,12 +218128,6 @@ 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -217535,21 +218138,27 @@ 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: -2: There were 2 NOTEs +2: This run will generate roughly 0 Mb of data 2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: There were 2 NOTEs 2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: Generated 331705 of the 331705 1-4 parameter combinations 2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: Excluding 2 bonded neighbours molecule type 'SOL' 2: -2: This run will generate roughly 0 Mb of data +2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -217567,14 +218176,14 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: This run will generate roughly 0 Mb of data -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: +2: This run will generate roughly 0 Mb of data +2: 2: There were 2 NOTEs 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -217593,23 +218202,27 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 49 % of the run time was spent communicating energies, +2: NOTE: 17 % of the run time was spent in domain decomposition, +2: 10 % of the run time was spent in pair search, +2: you might want to increase nstlist (this has no effect on accuracy) +2: +2: NOTE: 7 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.065 0.016 399.1 +2: Time: 1.624 0.406 399.9 2: (ns/day) (hour/ns) -2: Performance: 30.927 0.776 -2: [ OK ] GmxApiTest.RunnerBasicMD (171 ms) +2: Performance: 1.247 19.251 +2: [ OK ] GmxApiTest.RunnerBasicMD (920 ms) 2: [ RUN ] GmxApiTest.RunnerReinitialize -2: Setting the LD random seed to -545768993 -2: Setting the LD random seed to 979893079 +2: Setting the LD random seed to 1056795371 +2: Setting the LD random seed to -713048203 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations -2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -217617,6 +218230,7 @@ 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: +2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' @@ -217630,17 +218244,8 @@ 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 -2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm @@ -217649,6 +218254,14 @@ 2: 2: This run will generate roughly 0 Mb of data 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -217657,6 +218270,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -217666,14 +218287,6 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -217699,13 +218312,17 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 48 % of the run time was spent communicating energies, +2: NOTE: 34 % of the run time was spent in domain decomposition, +2: 0 % of the run time was spent in pair search, +2: you might want to increase nstlist (this has no effect on accuracy) +2: +2: NOTE: 23 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.069 0.017 398.3 +2: Time: 0.487 0.124 393.3 2: (ns/day) (hour/ns) -2: Performance: 205.942 0.117 +2: Performance: 28.601 0.839 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -217723,17 +218340,14 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 47 % of the run time was spent communicating energies, -2: you might want to increase some nst* mdp options -2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.063 0.016 398.6 +2: Time: 8.008 2.002 400.0 2: (ns/day) (hour/ns) -2: Performance: 225.539 0.106 -2: [ OK ] GmxApiTest.RunnerReinitialize (159 ms) +2: Performance: 1.770 13.559 +2: [ OK ] GmxApiTest.RunnerReinitialize (2720 ms) +2: Setting the LD random seed to -1361060121 2: [ RUN ] GmxApiTest.RunnerChainedMD -2: Setting the LD random seed to -268435523 -2: Setting the LD random seed to -394405009 +2: Setting the LD random seed to 2055102966 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -217747,12 +218361,6 @@ 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -217761,6 +218369,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -217771,13 +218387,11 @@ 2: 2: This run will generate roughly 0 Mb of data 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: +2: Generated 331705 of the 331705 1-4 parameter combinations 2: +2: Excluding 2 bonded neighbours molecule type 'SOL' 2: -2: There were 2 NOTEs +2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -217795,14 +218409,14 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: This run will generate roughly 0 Mb of data -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: +2: This run will generate roughly 0 Mb of data +2: 2: There were 2 NOTEs 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -217825,16 +218439,14 @@ 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.068 0.017 398.5 +2: Time: 0.114 0.029 398.7 2: (ns/day) (hour/ns) -2: Performance: 29.731 0.807 -2: trr version: GMX_trn_file (single precision) +2: Performance: 17.681 1.357 +2: trr version: GMX_trn_file trr version: GMX_trn_file (single precision) 2: -2: trr version: GMX_trn_file (single precision) +2: (single precision) 2: 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -2: Setting nsteps to 4 -2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 2: Input file: 2: Run start step 0 2: Run start time 0 ps @@ -217852,8 +218464,9 @@ 2: Run end step 4 2: Run end time 0.0078125 ps 2: -2: Setting nsteps to 4 +2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 2: Input file: +2: Setting nsteps to 4 2: Run start step 0 2: Run start time 0 ps 2: Step to be made during run 2 @@ -217861,6 +218474,7 @@ 2: Run end step 2 2: Run end time 0.00390625 ps 2: +2: Setting nsteps to 4 2: 2: Output file: 2: Run start step 0 @@ -217887,21 +218501,24 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 49 % of the run time was spent communicating energies, +2: NOTE: 14 % of the run time was spent in pair search, +2: you might want to increase nstlist (this has no effect on accuracy) +2: +2: NOTE: 17 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.063 0.016 398.6 +2: Time: 0.336 0.084 399.7 2: (ns/day) (hour/ns) -2: Performance: 31.925 0.752 +2: Performance: 6.021 3.986 2: 2: -2: [ OK ] GmxApiTest.RunnerChainedMD (164 ms) +2: [ OK ] GmxApiTest.RunnerChainedMD (492 ms) 2: [ RUN ] GmxApiTest.Status 2: [ OK ] GmxApiTest.Status (0 ms) 2: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient -2: Setting the LD random seed to 1962328062 -2: Setting the LD random seed to -1145341977 +2: Setting the LD random seed to -3948801 +2: Setting the LD random seed to -67118447 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -217915,12 +218532,6 @@ 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -217937,16 +218548,22 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: This run will generate roughly 0 Mb of data -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: +2: This run will generate roughly 0 Mb of data +2: 2: There were 2 NOTEs 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -217955,6 +218572,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -217964,14 +218589,6 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 2: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -217991,20 +218608,19 @@ 2: 2: 2: Dynamic load balancing report: -2: DLB was turned on during the run due to measured imbalance. -2: Average load imbalance: 23.4%. -2: The balanceable part of the MD step is 10%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 2.3%. -2: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +2: DLB was off during the run due to low measured imbalance. +2: Average load imbalance: 9.3%. +2: The balanceable part of the MD step is 7%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 0.6%. 2: 2: 2: NOTE: 49 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.074 0.019 398.9 +2: Time: 0.221 0.055 399.5 2: (ns/day) (hour/ns) -2: Performance: 45.467 0.528 +2: Performance: 15.249 1.574 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 2: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -218025,22 +218641,26 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 12.0%. -2: The balanceable part of the MD step is 10%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 1.3%. +2: Average load imbalance: 8.9%. +2: The balanceable part of the MD step is 0%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 0.0%. 2: 2: -2: NOTE: 49 % of the run time was spent communicating energies, +2: NOTE: 21 % of the run time was spent in domain decomposition, +2: 2 % of the run time was spent in pair search, +2: you might want to increase nstlist (this has no effect on accuracy) +2: +2: NOTE: 13 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.073 0.018 398.2 +2: Time: 0.688 0.180 382.3 2: (ns/day) (hour/ns) -2: Performance: 18.500 1.297 -2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (193 ms) +2: Performance: 1.875 12.798 +2: Setting the LD random seed to -642556235 +2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (767 ms) 2: [ RUN ] GmxApiTest.SystemConstruction -2: Setting the LD random seed to -198696 -2: Setting the LD random seed to -679846018 +2: Setting the LD random seed to -1082131521 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -218050,16 +218670,12 @@ 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: -2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -218067,9 +218683,15 @@ 2: Maybe you forgot to change the constraints mdp option. 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 +2: Generated 331705 of the 331705 1-4 parameter combinations 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' 2: +2: NOTE 1 [file spc_and_methane.top, line 33]: +2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an +2: estimated o 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -218077,6 +218699,7 @@ 2: 2: 2: There were 2 NOTEs +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: @@ -218085,10 +218708,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: -2: NOTE 1 [file spc_and_methane.top, line 33]: -2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +2: scillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: @@ -218102,6 +218722,8 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: +2: This run will generate roughly 0 Mb of data +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -218109,19 +218731,17 @@ 2: 2: 2: There were 2 NOTEs -2: -2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.SystemConstruction (91 ms) +2: [ OK ] GmxApiTest.SystemConstruction (213 ms) 2: [ RUN ] GmxApiTest.SaneVersionComparisons 2: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 2: [ RUN ] GmxApiTest.VersionNamed0_1_Features 2: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -2: [----------] 13 tests from GmxApiTest (1031 ms total) +2: [----------] 13 tests from GmxApiTest (6256 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 13 tests from 1 test suite ran. (1061 ms total) +2: [==========] 13 tests from 1 test suite ran. (6383 ms total) 2: [ PASSED ] 13 tests. - 2/91 Test #2: GmxapiMpiTests ............................... Passed 1.42 sec + 2/91 Test #2: GmxapiMpiTests ............................... Passed 6.89 sec test 3 Start 3: GmxapiInternalInterfaceTests @@ -218149,7 +218769,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to 1056697014 +3: Setting the LD random seed to 2134372253 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -218168,7 +218788,7 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (98 ms) +3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (307 ms) 3: [ RUN ] GmxApiTest.CreateApiWorkflow 3: Generating 1-4 interactions: fudge = 0.5 3: @@ -218187,7 +218807,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -67175433 +3: Setting the LD random seed to -540066114 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -218206,13 +218826,13 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.CreateApiWorkflow (86 ms) -3: [----------] 2 tests from GmxApiTest (184 ms total) +3: [ OK ] GmxApiTest.CreateApiWorkflow (119 ms) +3: [----------] 2 tests from GmxApiTest (427 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 2 tests from 1 test suite ran. (206 ms total) +3: [==========] 2 tests from 1 test suite ran. (461 ms total) 3: [ PASSED ] 2 tests. - 3/91 Test #3: GmxapiInternalInterfaceTests ................. Passed 0.49 sec + 3/91 Test #3: GmxapiInternalInterfaceTests ................. Passed 0.81 sec test 4 Start 4: GmxapiInternalsMpiTests @@ -218223,7 +218843,11 @@ 4: [----------] Global test environment set-up. 4: [----------] 2 tests from GmxApiTest 4: [ RUN ] GmxApiTest.BuildApiWorkflowImpl -4: Setting the LD random seed to -96552505 +4: Setting the LD random seed to 2078637942 +4: Setting the LD random seed to -12615833 +4: +4: Generated 331705 of the 331705 non-bonded parameter combinations +4: Generating 1-4 interactions: fudge = 0.5 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 @@ -218242,6 +218866,12 @@ 4: 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: +4: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: +4: You are using a plain Coulomb cut-off, which might produce artifacts. +4: You might want to consider using PME electrostatics. +4: +4: +4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -218250,19 +218880,9 @@ 4: 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: -4: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: -4: You are using a plain Coulomb cut-off, which might produce artifacts. -4: You might want to consider using PME electrostatics. -4: -4: -4: -4: There were 2 NOTEs -4: 4: This run will generate roughly 0 Mb of data -4: Setting the LD random seed to -549458031 4: -4: Generated 331705 of the 331705 non-bonded parameter combinations -4: Generating 1-4 interactions: fudge = 0.5 +4: There were 2 NOTEs 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: @@ -218278,6 +218898,14 @@ 4: 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: +4: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: +4: You are using a plain Coulomb cut-off, which might produce artifacts. +4: You might want to consider using PME electrostatics. +4: +4: +4: +4: There were 2 NOTEs +4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -218287,21 +218915,10 @@ 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: 4: This run will generate roughly 0 Mb of data -4: -4: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: -4: You are using a plain Coulomb cut-off, which might produce artifacts. -4: You might want to consider using PME electrostatics. -4: -4: -4: -4: There were 2 NOTEs -4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (356 ms) +4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (339 ms) 4: [ RUN ] GmxApiTest.CreateApiWorkflow -4: Setting the LD random seed to -71324065 -4: Setting the LD random seed to -136331329 -4: -4: Generated 331705 of the 331705 non-bonded parameter combinations -4: Generating 1-4 interactions: fudge = 0.5 +4: Setting the LD random seed to 1191177723 +4: Setting the LD random seed to -17315651 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 @@ -218322,6 +218939,14 @@ 4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: +4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +4: +4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +4: +4: Note that mdrun will redetermine rlist based on the actual pair-list setup +4: +4: This run will generate roughly 0 Mb of data +4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. @@ -218330,13 +218955,8 @@ 4: 4: There were 2 NOTEs 4: -4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -4: -4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -4: -4: Note that mdrun will redetermine rlist based on the actual pair-list setup -4: -4: This run will generate roughly 0 Mb of data +4: Generated 331705 of the 331705 non-bonded parameter combinations +4: Generating 1-4 interactions: fudge = 0.5 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: @@ -218352,6 +218972,14 @@ 4: 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: +4: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: +4: You are using a plain Coulomb cut-off, which might produce artifacts. +4: You might want to consider using PME electrostatics. +4: +4: +4: +4: There were 2 NOTEs +4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -218361,21 +218989,13 @@ 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: 4: This run will generate roughly 0 Mb of data -4: -4: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: -4: You are using a plain Coulomb cut-off, which might produce artifacts. -4: You might want to consider using PME electrostatics. -4: -4: -4: -4: There were 2 NOTEs -4: [ OK ] GmxApiTest.CreateApiWorkflow (122 ms) -4: [----------] 2 tests from GmxApiTest (478 ms total) +4: [ OK ] GmxApiTest.CreateApiWorkflow (269 ms) +4: [----------] 2 tests from GmxApiTest (613 ms total) 4: 4: [----------] Global test environment tear-down -4: [==========] 2 tests from 1 test suite ran. (508 ms total) +4: [==========] 2 tests from 1 test suite ran. (663 ms total) 4: [ PASSED ] 2 tests. - 4/91 Test #4: GmxapiInternalsMpiTests ...................... Passed 0.86 sec + 4/91 Test #4: GmxapiInternalsMpiTests ...................... Passed 1.10 sec test 5 Start 5: NbLibListedForcesTests @@ -218400,8 +219020,8 @@ 5: [ RUN ] NBlibTest.EndToEndListedComparison 5: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 5: [ RUN ] NBlibTest.shiftForcesAreCorrect -5: [ OK ] NBlibTest.shiftForcesAreCorrect (11 ms) -5: [----------] 8 tests from NBlibTest (11 ms total) +5: [ OK ] NBlibTest.shiftForcesAreCorrect (35 ms) +5: [----------] 8 tests from NBlibTest (35 ms total) 5: 5: [----------] 1 test from Kernels 5: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -218458,8 +219078,8 @@ 5: 5: [----------] 1 test from LinearChainDataFixture 5: [ RUN ] LinearChainDataFixture.Multithreading -5: [ OK ] LinearChainDataFixture.Multithreading (0 ms) -5: [----------] 1 test from LinearChainDataFixture (0 ms total) +5: [ OK ] LinearChainDataFixture.Multithreading (32 ms) +5: [----------] 1 test from LinearChainDataFixture (32 ms total) 5: 5: [----------] 2 tests from ListedShims 5: [ RUN ] ListedShims.ParameterConversion @@ -218539,9 +219159,9 @@ 5: [----------] 1 test from ListedTransformations (0 ms total) 5: 5: [----------] Global test environment tear-down -5: [==========] 44 tests from 22 test suites ran. (13 ms total) +5: [==========] 44 tests from 22 test suites ran. (69 ms total) 5: [ PASSED ] 44 tests. - 5/91 Test #5: NbLibListedForcesTests ....................... Passed 0.29 sec + 5/91 Test #5: NbLibListedForcesTests ....................... Passed 0.42 sec test 6 Start 6: NbLibSamplesTestArgon @@ -218552,7 +219172,7 @@ 6: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 6: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 6: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 6/91 Test #6: NbLibSamplesTestArgon ........................ Passed 0.25 sec + 6/91 Test #6: NbLibSamplesTestArgon ........................ Passed 0.29 sec test 7 Start 7: NbLibSamplesTestMethaneWater @@ -218561,7 +219181,7 @@ 7: Test timeout computed to be: 1500 7: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 7: final position of particle 9: x 77.358398 y 5.324913 z -80.600098 - 7/91 Test #7: NbLibSamplesTestMethaneWater ................. Passed 0.25 sec + 7/91 Test #7: NbLibSamplesTestMethaneWater ................. Passed 0.28 sec test 8 Start 8: NbLibUtilTests @@ -218614,7 +219234,7 @@ 8: [----------] Global test environment tear-down 8: [==========] 16 tests from 2 test suites ran. (0 ms total) 8: [ PASSED ] 16 tests. - 8/91 Test #8: NbLibUtilTests ............................... Passed 0.27 sec + 8/91 Test #8: NbLibUtilTests ............................... Passed 0.34 sec test 9 Start 9: NbLibSetupTests @@ -218751,7 +219371,7 @@ 9: [----------] Global test environment tear-down 9: [==========] 57 tests from 3 test suites ran. (1 ms total) 9: [ PASSED ] 57 tests. - 9/91 Test #9: NbLibSetupTests .............................. Passed 0.29 sec + 9/91 Test #9: NbLibSetupTests .............................. Passed 0.37 sec test 10 Start 10: NbLibTprTests @@ -218794,7 +219414,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.SimDBTprIsCreated (15 ms) +10: [ OK ] TprReaderTest.SimDBTprIsCreated (23 ms) 10: [ RUN ] TprReaderTest.Spc2Reads 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -218838,7 +219458,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.Spc2Reads (12 ms) +10: [ OK ] TprReaderTest.Spc2Reads (28 ms) 10: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -218906,13 +219526,13 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.FCfromTprDataWorks (15 ms) -10: [----------] 4 tests from TprReaderTest (56 ms total) +10: [ OK ] TprReaderTest.FCfromTprDataWorks (16 ms) +10: [----------] 4 tests from TprReaderTest (80 ms total) 10: 10: [----------] Global test environment tear-down -10: [==========] 4 tests from 1 test suite ran. (68 ms total) +10: [==========] 4 tests from 1 test suite ran. (102 ms total) 10: [ PASSED ] 4 tests. -10/91 Test #10: NbLibTprTests ................................ Passed 0.35 sec +10/91 Test #10: NbLibTprTests ................................ Passed 0.45 sec test 11 Start 11: NbLibIntegrationTests @@ -218962,12 +219582,12 @@ 11: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 11: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 11: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -11: [----------] 20 tests from NBlibTest (2 ms total) +11: [----------] 20 tests from NBlibTest (3 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 20 tests from 1 test suite ran. (2 ms total) +11: [==========] 20 tests from 1 test suite ran. (3 ms total) 11: [ PASSED ] 20 tests. -11/91 Test #11: NbLibIntegrationTests ........................ Passed 0.28 sec +11/91 Test #11: NbLibIntegrationTests ........................ Passed 0.35 sec test 12 Start 12: NbLibIntegratorTests @@ -218984,7 +219604,7 @@ 12: [----------] Global test environment tear-down 12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. -12/91 Test #12: NbLibIntegratorTests ......................... Passed 0.27 sec +12/91 Test #12: NbLibIntegratorTests ......................... Passed 0.35 sec test 13 Start 13: TestUtilsUnitTests @@ -218995,7 +219615,7 @@ 13: [----------] Global test environment set-up. 13: [----------] 10 tests from InteractiveTestHelperTest 13: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession -13: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) +13: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (1 ms) 13: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 13: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 13: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput @@ -219014,7 +219634,7 @@ 13: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 13: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -13: [----------] 10 tests from InteractiveTestHelperTest (1 ms total) +13: [----------] 10 tests from InteractiveTestHelperTest (2 ms total) 13: 13: [----------] 34 tests from ReferenceDataTest 13: [ RUN ] ReferenceDataTest.HandlesSimpleData @@ -219054,7 +219674,7 @@ 13: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectValue 13: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectValue (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectType -13: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (0 ms) +13: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (4 ms) 13: [ RUN ] ReferenceDataTest.HandlesMissingReferenceDataFile 13: [ OK ] ReferenceDataTest.HandlesMissingReferenceDataFile (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesSpecialCharactersInStrings @@ -219085,7 +219705,7 @@ 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -13: [----------] 34 tests from ReferenceDataTest (2 ms total) +13: [----------] 34 tests from ReferenceDataTest (8 ms total) 13: 13: [----------] 7 tests from FloatingPointDifferenceTest 13: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -219127,9 +219747,9 @@ 13: [----------] 4 tests from XvgTests (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 59 tests from 5 test suites ran. (4 ms total) +13: [==========] 59 tests from 5 test suites ran. (11 ms total) 13: [ PASSED ] 59 tests. -13/91 Test #13: TestUtilsUnitTests ........................... Passed 0.28 sec +13/91 Test #13: TestUtilsUnitTests ........................... Passed 0.37 sec test 14 Start 14: TestUtilsMpiUnitTests @@ -219146,7 +219766,7 @@ 14: [----------] Global test environment tear-down 14: [==========] 1 test from 1 test suite ran. (0 ms total) 14: [ PASSED ] 1 test. -14/91 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.34 sec +14/91 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.46 sec test 15 Start 15: UtilityUnitTests @@ -219833,7 +220453,7 @@ 15: [ RUN ] LoggerTest.LogsToStream 15: [ OK ] LoggerTest.LogsToStream (0 ms) 15: [ RUN ] LoggerTest.LogsToFile -15: [ OK ] LoggerTest.LogsToFile (0 ms) +15: [ OK ] LoggerTest.LogsToFile (6 ms) 15: [ RUN ] LoggerTest.LevelFilteringWorks 15: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 15: [ RUN ] LoggerTest.LogsToMultipleStreams @@ -219842,7 +220462,7 @@ 15: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 15: [ RUN ] LoggerTest.LogsToStreamAndFile 15: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -15: [----------] 7 tests from LoggerTest (0 ms total) +15: [----------] 7 tests from LoggerTest (6 ms total) 15: 15: [----------] 7 tests from MessageStringCollectorTest 15: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -220142,12 +220762,12 @@ 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 400 tests from 62 test suites ran. (3 ms total) +15: [==========] 400 tests from 62 test suites ran. (11 ms total) 15: [ PASSED ] 400 tests. 15: 15: YOU HAVE 1 DISABLED TEST 15: -15/91 Test #15: UtilityUnitTests ............................. Passed 0.28 sec +15/91 Test #15: UtilityUnitTests ............................. Passed 0.38 sec test 16 Start 16: UtilityMpiUnitTests @@ -220158,15 +220778,15 @@ 16: [----------] Global test environment set-up. 16: [----------] 2 tests from PhysicalNodeCommunicatorTest 16: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -16: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) +16: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (49 ms) 16: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier -16: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) -16: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) +16: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (51 ms) +16: [----------] 2 tests from PhysicalNodeCommunicatorTest (125 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 2 tests from 1 test suite ran. (0 ms total) +16: [==========] 2 tests from 1 test suite ran. (125 ms total) 16: [ PASSED ] 2 tests. -16/91 Test #16: UtilityMpiUnitTests .......................... Passed 0.34 sec +16/91 Test #16: UtilityMpiUnitTests .......................... Passed 0.57 sec test 17 Start 17: GmxlibTests @@ -220293,7 +220913,7 @@ 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/57 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/57 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/58 -17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/58 (0 ms) +17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/58 (8 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/59 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/59 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/60 @@ -220320,7 +220940,7 @@ 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -17: [----------] 72 tests from NBInteraction/NonbondedFepTest (3 ms total) +17: [----------] 72 tests from NBInteraction/NonbondedFepTest (16 ms total) 17: 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -220338,9 +220958,9 @@ 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 78 tests from 2 test suites ran. (3 ms total) +17: [==========] 78 tests from 2 test suites ran. (17 ms total) 17: [ PASSED ] 78 tests. -17/91 Test #17: GmxlibTests .................................. Passed 0.28 sec +17/91 Test #17: GmxlibTests .................................. Passed 0.39 sec test 18 Start 18: MdlibUnitTest @@ -220388,7 +221008,7 @@ 18: [ OK ] PrEbinTest.HandlesAverages (0 ms) 18: [ RUN ] PrEbinTest.HandlesEmptyAverages 18: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -18: [----------] 2 tests from PrEbinTest (0 ms total) +18: [----------] 2 tests from PrEbinTest (1 ms total) 18: 18: [----------] 3 tests from EnergyDriftTracker 18: [ RUN ] EnergyDriftTracker.emptyWorks @@ -220499,10 +221119,10 @@ 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (3 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (12 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (3 ms) -18: [----------] 14 tests from WithParameters/ConstraintsTest (8 ms total) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (7 ms) +18: [----------] 14 tests from WithParameters/ConstraintsTest (22 ms total) 18: 18: [----------] 11 tests from WithParameters/EnergyOutputTest 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 @@ -220510,7 +221130,7 @@ 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (4 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms) @@ -220518,7 +221138,7 @@ 18: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (2 ms) +18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (10 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (0 ms) @@ -220537,7 +221157,7 @@ 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms) -18: [----------] 11 tests from WithParameters/EnergyOutputTest (8 ms total) +18: [----------] 11 tests from WithParameters/EnergyOutputTest (27 ms total) 18: 18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -220684,7 +221304,7 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (1 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (6 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -220696,14 +221316,14 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (4 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -18: [----------] 16 tests from WithParameters/LeapFrogTest (7 ms total) +18: [----------] 16 tests from WithParameters/LeapFrogTest (16 ms total) 18: 18: [----------] 140 tests from Cubic/ParrRahmTest 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -220986,7 +221606,7 @@ 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Cubic/ParrRahmTest (3 ms total) +18: [----------] 140 tests from Cubic/ParrRahmTest (12 ms total) 18: 18: [----------] 140 tests from Rectilinear/ParrRahmTest 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -221004,7 +221624,7 @@ 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 -18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) +18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (4 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 @@ -221234,7 +221854,7 @@ 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 -18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 (0 ms) +18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 (4 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 @@ -221269,7 +221889,7 @@ 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Rectilinear/ParrRahmTest (3 ms total) +18: [----------] 140 tests from Rectilinear/ParrRahmTest (12 ms total) 18: 18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -221483,7 +222103,7 @@ 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 -18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (0 ms) +18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (4 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 @@ -221552,7 +222172,7 @@ 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (3 ms total) +18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (8 ms total) 18: 18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -221720,7 +222340,7 @@ 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 -18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) +18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (8 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -221835,7 +222455,7 @@ 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (3 ms total) +18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (12 ms total) 18: 18: [----------] 140 tests from TruncOct/ParrRahmTest 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -222071,7 +222691,7 @@ 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 -18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (0 ms) +18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (5 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_100 @@ -222118,7 +222738,7 @@ 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from TruncOct/ParrRahmTest (3 ms total) +18: [----------] 140 tests from TruncOct/ParrRahmTest (14 ms total) 18: 18: [----------] 140 tests from Other/ParrRahmTest 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -222284,7 +222904,7 @@ 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 -18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) +18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (4 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 @@ -222401,7 +223021,7 @@ 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Other/ParrRahmTest (3 ms total) +18: [----------] 140 tests from Other/ParrRahmTest (9 ms total) 18: 18: [----------] 13 tests from WithParameters/SettleTest 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -222421,7 +223041,7 @@ 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (4 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 @@ -222430,12 +223050,12 @@ 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -18: [----------] 13 tests from WithParameters/SettleTest (2 ms total) +18: [----------] 13 tests from WithParameters/SettleTest (7 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 999 tests from 25 test suites ran. (49 ms total) +18: [==========] 999 tests from 25 test suites ran. (147 ms total) 18: [ PASSED ] 999 tests. -18/91 Test #18: MdlibUnitTest ................................ Passed 0.37 sec +18/91 Test #18: MdlibUnitTest ................................ Passed 0.60 sec test 19 Start 19: AwhTest @@ -222487,7 +223107,7 @@ 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -19: [----------] 8 tests from WithParameters/BiasTest (1 ms total) +19: [----------] 8 tests from WithParameters/BiasTest (2 ms total) 19: 19: [----------] 2 tests from WithParameters/BiasStateTest 19: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -222503,28 +223123,28 @@ 19: 19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (2 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (11 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (2 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (6 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (2 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (6 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (2 ms) -19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (11 ms total) +19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (28 ms total) 19: 19: [----------] 3 tests from WithParameters/FrictionMetricTest 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (4 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (7 ms) -19: [----------] 3 tests from WithParameters/FrictionMetricTest (8 ms total) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (20 ms) +19: [----------] 3 tests from WithParameters/FrictionMetricTest (26 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 25 tests from 9 test suites ran. (25 ms total) +19: [==========] 25 tests from 9 test suites ran. (59 ms total) 19: [ PASSED ] 25 tests. -19/91 Test #19: AwhTest ...................................... Passed 0.30 sec +19/91 Test #19: AwhTest ...................................... Passed 0.41 sec test 20 Start 20: DensityFittingAppliedForcesUnitTest @@ -222582,9 +223202,9 @@ 20: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 18 tests from 4 test suites ran. (0 ms total) +20: [==========] 18 tests from 4 test suites ran. (1 ms total) 20: [ PASSED ] 18 tests. -20/91 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.27 sec +20/91 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.34 sec test 21 Start 21: QMMMAppliedForcesUnitTest @@ -222629,7 +223249,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -21: Setting the LD random seed to -38929249 +21: Setting the LD random seed to 1941133181 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -222640,7 +223260,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (2 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -222665,7 +223285,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -21: Setting the LD random seed to -303038489 +21: Setting the LD random seed to -245682605 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -222676,7 +223296,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (3 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -222701,7 +223321,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -21: Setting the LD random seed to -541622657 +21: Setting the LD random seed to -1077150095 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -222712,7 +223332,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (1 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (10 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -222737,7 +223357,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -21: Setting the LD random seed to 402059455 +21: Setting the LD random seed to -1073775174 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -222757,7 +223377,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (8 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (18 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -222793,7 +223413,7 @@ 21: There were 5 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -21: Setting the LD random seed to -4788294 +21: Setting the LD random seed to -173015050 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -222815,7 +223435,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (8 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (10 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -222839,7 +223459,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -21: Setting the LD random seed to -2030070825 +21: Setting the LD random seed to -582559753 21: 21: Generated 3 of the 6 non-bonded parameter combinations 21: @@ -222851,8 +223471,8 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) -21: [----------] 7 tests from QMMMTopologyPreprocessorTest (28 ms total) +21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (6 ms) +21: [----------] 7 tests from QMMMTopologyPreprocessorTest (53 ms total) 21: 21: [----------] 9 tests from QMMMOptionsTest 21: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -222886,9 +223506,9 @@ 21: [----------] 1 test from QMMMTest (0 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 21 tests from 5 test suites ran. (29 ms total) +21: [==========] 21 tests from 5 test suites ran. (54 ms total) 21: [ PASSED ] 21 tests. -21/91 Test #21: QMMMAppliedForcesUnitTest .................... Passed 0.30 sec +21/91 Test #21: QMMMAppliedForcesUnitTest .................... Passed 0.39 sec test 22 Start 22: ColvarsAppliedForcesUnitTest @@ -222935,7 +223555,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -22: Setting the LD random seed to -101352993 +22: Setting the LD random seed to 2145284089 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -222946,10 +223566,10 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (3 ms) +22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (12 ms) 22: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 22: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -22: [----------] 6 tests from ColvarsOptionsTest (3 ms total) +22: [----------] 6 tests from ColvarsOptionsTest (12 ms total) 22: 22: [----------] 4 tests from ColvarsPreProcessorTest 22: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -222976,7 +223596,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -22: Setting the LD random seed to -419464296 +22: Setting the LD random seed to -1384158225 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -222987,7 +223607,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (83 ms) +22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (2 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -223012,7 +223632,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -22: Setting the LD random seed to 1876294655 +22: Setting the LD random seed to 1306474967 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -223023,7 +223643,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (102 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (7 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -223048,7 +223668,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -22: Setting the LD random seed to -1661554757 +22: Setting the LD random seed to 2145384439 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -223059,7 +223679,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (95 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (6 ms) 22: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -223084,7 +223704,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -22: Setting the LD random seed to -277495821 +22: Setting the LD random seed to -138715279 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -223095,8 +223715,8 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (100 ms) -22: [----------] 4 tests from ColvarsPreProcessorTest (382 ms total) +22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (2 ms) +22: [----------] 4 tests from ColvarsPreProcessorTest (19 ms total) 22: 22: [----------] 5 tests from ColvarsForceProviderTest 22: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -223125,7 +223745,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -22: Setting the LD random seed to -270800985 +22: Setting the LD random seed to 2080339963 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -223136,7 +223756,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.SimpleInputs (86 ms) +22: [ OK ] ColvarsForceProviderTest.SimpleInputs (6 ms) 22: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -223161,7 +223781,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -22: Setting the LD random seed to 2112355711 +22: Setting the LD random seed to -739560719 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -223172,7 +223792,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (158 ms) +22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (10 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -223197,7 +223817,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -22: Setting the LD random seed to -839127298 +22: Setting the LD random seed to -889733397 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -223208,7 +223828,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (49 ms) +22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (34 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -223233,7 +223853,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -22: Setting the LD random seed to 2129657720 +22: Setting the LD random seed to -1903165697 22: 22: Generated 2211 of the 2211 non-bonded parameter combinations 22: @@ -223253,13 +223873,13 @@ 22: Note that mdrun will redetermine rlist based on the actual pair-list setup 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (39 ms) -22: [----------] 5 tests from ColvarsForceProviderTest (334 ms total) +22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (52 ms) +22: [----------] 5 tests from ColvarsForceProviderTest (104 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 16 tests from 4 test suites ran. (721 ms total) +22: [==========] 16 tests from 4 test suites ran. (137 ms total) 22: [ PASSED ] 16 tests. -22/91 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 1.00 sec +22/91 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 0.49 sec test 23 Start 23: AppliedForcesUnitTest @@ -223280,7 +223900,7 @@ 23: [----------] Global test environment tear-down 23: [==========] 3 tests from 1 test suite ran. (0 ms total) 23: [ PASSED ] 3 tests. -23/91 Test #23: AppliedForcesUnitTest ........................ Passed 0.27 sec +23/91 Test #23: AppliedForcesUnitTest ........................ Passed 0.36 sec test 24 Start 24: ListedForcesTest @@ -223411,7 +224031,7 @@ 24: 24: [----------] 18 tests from Dihedral/ListedForcesTest 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 -24: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (0 ms) +24: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (4 ms) 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/1 24: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (0 ms) 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/2 @@ -223446,7 +224066,7 @@ 24: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 24: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -24: [----------] 18 tests from Dihedral/ListedForcesTest (1 ms total) +24: [----------] 18 tests from Dihedral/ListedForcesTest (9 ms total) 24: 24: [----------] 12 tests from Polarize/ListedForcesTest 24: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -223534,7 +224154,7 @@ 24: 24: [----------] 12 tests from 14Interaction/ListedForcesPairsTest 24: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/0 -24: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (0 ms) +24: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (4 ms) 24: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/1 24: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (0 ms) 24: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/2 @@ -223557,7 +224177,7 @@ 24: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 24: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 24: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -24: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (0 ms total) +24: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (5 ms total) 24: 24: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 24: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -223581,9 +224201,9 @@ 24: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 132 tests from 9 test suites ran. (8 ms total) +24: [==========] 132 tests from 9 test suites ran. (23 ms total) 24: [ PASSED ] 132 tests. -24/91 Test #24: ListedForcesTest ............................. Passed 0.28 sec +24/91 Test #24: ListedForcesTest ............................. Passed 0.38 sec test 25 Start 25: NbnxmTests @@ -223637,13 +224257,13 @@ 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (2 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (3 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (3 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (7 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (3 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (7 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (3 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (7 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom 25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB @@ -223673,65 +224293,65 @@ 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (2 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (7 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (3 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (11 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (3 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (7 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (3 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (7 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom 25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (3 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (7 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (3 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (11 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (3 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (8 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (7 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (1 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (5 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (1 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (1 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (9 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (1 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (5 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (1 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (5 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (1 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (1 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (5 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (9 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (1 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (5 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (1 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (5 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (1 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch @@ -223741,18 +224361,18 @@ 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (1 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (5 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (1 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (5 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (1 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (1 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (9 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom 25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) -25: [----------] 60 tests from NbnxmKernelTest (92 ms total) +25: [----------] 60 tests from NbnxmKernelTest (218 ms total) 25: 25: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest 25: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 @@ -223762,9 +224382,9 @@ 25: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 80 tests from 3 test suites ran. (93 ms total) +25: [==========] 80 tests from 3 test suites ran. (218 ms total) 25: [ PASSED ] 80 tests. -25/91 Test #25: NbnxmTests ................................... Passed 0.39 sec +25/91 Test #25: NbnxmTests ................................... Passed 0.59 sec test 26 Start 26: CommandLineUnitTests @@ -223845,7 +224465,7 @@ 26: 26: [----------] 6 tests from CommandLineProgramContextTest 26: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath -26: [ OK ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath (0 ms) +26: [ OK ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath (1 ms) 26: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithRelativePath 26: [ OK ] CommandLineProgramContextTest.FindsBinaryWithRelativePath (0 ms) 26: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromPath @@ -223856,7 +224476,7 @@ 26: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (0 ms) 26: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 26: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) -26: [----------] 6 tests from CommandLineProgramContextTest (0 ms total) +26: [----------] 6 tests from CommandLineProgramContextTest (2 ms total) 26: 26: [----------] 3 tests from OutputNamesTest 26: [ RUN ] OutputNamesTest.CanBeSuffixed @@ -223903,22 +224523,22 @@ 26: [ RUN ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified 26: [ OK ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified (0 ms) 26: [ RUN ] ParseCommonArgsTest.HandlesCompressedFiles -26: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (0 ms) +26: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (9 ms) 26: [ RUN ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension 26: Value is /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary/ParseCommonArgsTest_AcceptsUnknownTrajectoryExtension.foo 26: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 26: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 26: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 26: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -26: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (45 ms) +26: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (1 ms) 26: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 26: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -26: [----------] 22 tests from ParseCommonArgsTest (46 ms total) +26: [----------] 22 tests from ParseCommonArgsTest (11 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 60 tests from 7 test suites ran. (48 ms total) +26: [==========] 60 tests from 7 test suites ran. (16 ms total) 26: [ PASSED ] 60 tests. -26/91 Test #26: CommandLineUnitTests ......................... Passed 0.33 sec +26/91 Test #26: CommandLineUnitTests ......................... Passed 0.36 sec test 27 Start 27: DomDecTests @@ -223954,7 +224574,7 @@ 27: [----------] Global test environment tear-down 27: [==========] 9 tests from 2 test suites ran. (0 ms total) 27: [ PASSED ] 9 tests. -27/91 Test #27: DomDecTests .................................. Passed 0.27 sec +27/91 Test #27: DomDecTests .................................. Passed 0.33 sec test 28 Start 28: DomDecMpiTests @@ -223967,17 +224587,17 @@ 28: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse 28: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) 28: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses -28: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) +28: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (11 ms) 28: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim 28: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 28: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -28: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) -28: [----------] 4 tests from HaloExchangeTest (0 ms total) +28: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (7 ms) +28: [----------] 4 tests from HaloExchangeTest (131 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 4 tests from 1 test suite ran. (0 ms total) +28: [==========] 4 tests from 1 test suite ran. (131 ms total) 28: [ PASSED ] 4 tests. -28/91 Test #28: DomDecMpiTests ............................... Passed 0.37 sec +28/91 Test #28: DomDecMpiTests ............................... Passed 0.72 sec test 29 Start 29: EwaldUnitTests @@ -224003,7 +224623,7 @@ 29: 29: [----------] 108 tests from Pme_SplineAndSpreadTest 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (17 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -224035,7 +224655,7 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (5 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline @@ -224053,7 +224673,7 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (5 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline @@ -224067,17 +224687,17 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (4 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (8 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline @@ -224089,7 +224709,7 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (5 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline @@ -224097,7 +224717,7 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (4 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread @@ -224107,9 +224727,9 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (5 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread @@ -224117,7 +224737,7 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (8 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread @@ -224149,7 +224769,7 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread (4 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline @@ -224161,9 +224781,9 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (4 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread @@ -224179,9 +224799,9 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (5 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread @@ -224191,13 +224811,13 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (8 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (5 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline @@ -224209,16 +224829,16 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (4 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (0 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (5 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -29: [----------] 108 tests from Pme_SplineAndSpreadTest (56 ms total) +29: [----------] 108 tests from Pme_SplineAndSpreadTest (171 ms total) 29: 29: [----------] 64 tests from Pme_SolveTest 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -224378,7 +224998,7 @@ 29: 29: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) +29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (4 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -224477,7 +225097,7 @@ 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -29: [----------] 64 tests from Pme_SolveTest (8 ms total) +29: [----------] 64 tests from Pme_SolveTest (20 ms total) 29: 29: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -224511,7 +225131,7 @@ 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy -29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) +29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (4 ms) 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 29: Test is being skipped because: @@ -224608,7 +225228,7 @@ 29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -29: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (2 ms total) +29: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (6 ms total) 29: 29: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 29: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -224658,7 +225278,7 @@ 29: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 29: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy -29: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) +29: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (4 ms) 29: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 29: Test is being skipped because: @@ -224739,7 +225359,7 @@ 29: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 29: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -29: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (3 ms total) +29: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (8 ms total) 29: 29: [----------] 64 tests from PmeDiffEps_SolveTest 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -224773,7 +225393,7 @@ 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) +29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (8 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 29: Test is being skipped because: @@ -224917,7 +225537,7 @@ 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy -29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) +29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (4 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 29: Test is being skipped because: @@ -224998,7 +225618,7 @@ 29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -29: [----------] 64 tests from PmeDiffEps_SolveTest (5 ms total) +29: [----------] 64 tests from PmeDiffEps_SolveTest (19 ms total) 29: 29: [----------] 72 tests from Pme_GatherTest 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -225132,7 +225752,7 @@ 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms -29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) +29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (8 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms @@ -225145,7 +225765,7 @@ 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -29: [----------] 72 tests from Pme_GatherTest (6 ms total) +29: [----------] 72 tests from Pme_GatherTest (26 ms total) 29: 29: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 29: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -225164,31 +225784,31 @@ 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (4 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (5 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (9 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (5 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (2 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (4 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 @@ -225200,7 +225820,7 @@ 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (0 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (4 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (0 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 @@ -225209,10 +225829,10 @@ 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) -29: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (20 ms total) +29: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (52 ms total) 29: 29: [----------] Global test environment tear-down -29: [==========] 407 tests from 9 test suites ran. (106 ms total) +29: [==========] 407 tests from 9 test suites ran. (308 ms total) 29: [ PASSED ] 311 tests. 29: [ SKIPPED ] 96 tests, listed below: 29: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -225311,7 +225931,7 @@ 29: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 29: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 29: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -29/91 Test #29: EwaldUnitTests ............................... Passed 0.40 sec +29/91 Test #29: EwaldUnitTests ............................... Passed 0.68 sec test 30 Start 30: FFTUnitTests @@ -225322,15 +225942,15 @@ 30: [----------] Global test environment set-up. 30: [----------] 2 tests from ManyFFTTest 30: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -30: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (2 ms) +30: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (3 ms) 30: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -30: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (8 ms) -30: [----------] 2 tests from ManyFFTTest (11 ms total) +30: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (17 ms) +30: [----------] 2 tests from ManyFFTTest (20 ms total) 30: 30: [----------] 1 test from FFTTest 30: [ RUN ] FFTTest.Real2DLength18_15Test -30: [ OK ] FFTTest.Real2DLength18_15Test (2 ms) -30: [----------] 1 test from FFTTest (2 ms total) +30: [ OK ] FFTTest.Real2DLength18_15Test (3 ms) +30: [----------] 1 test from FFTTest (3 ms total) 30: 30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -225342,7 +225962,7 @@ 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (0 ms) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 @@ -225353,7 +225973,7 @@ 30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (5 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (7 ms) -30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (16 ms total) +30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (18 ms total) 30: 30: [----------] 2 tests from Works/ParameterizedFFTTest3D 30: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 @@ -225363,9 +225983,9 @@ 30: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 15 tests from 4 test suites ran. (32 ms total) +30: [==========] 15 tests from 4 test suites ran. (44 ms total) 30: [ PASSED ] 15 tests. -30/91 Test #30: FFTUnitTests ................................. Passed 0.32 sec +30/91 Test #30: FFTUnitTests ................................. Passed 0.41 sec test 31 Start 31: GpuUtilsUnitTests @@ -225544,7 +226164,7 @@ 31: [ OK ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment (0 ms) 31: [ RUN ] AllocatorTest/1.Move 31: [ OK ] AllocatorTest/1.Move (0 ms) -31: [----------] 4 tests from AllocatorTest/1 (0 ms total) +31: [----------] 4 tests from AllocatorTest/1 (6 ms total) 31: 31: [----------] 4 tests from AllocatorTest/2, where TypeParam = gmx::Allocator, gmx::HostAllocationPolicy> 31: [ RUN ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment @@ -225569,9 +226189,9 @@ 31: [----------] 4 tests from AllocatorTest/3 (0 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 64 tests from 22 test suites ran. (0 ms total) +31: [==========] 64 tests from 22 test suites ran. (12 ms total) 31: [ PASSED ] 64 tests. -31/91 Test #31: GpuUtilsUnitTests ............................ Passed 0.29 sec +31/91 Test #31: GpuUtilsUnitTests ............................ Passed 0.37 sec test 32 Start 32: HardwareUnitTests @@ -225582,19 +226202,19 @@ 32: [----------] Global test environment set-up. 32: [----------] 1 test from CpuInfoTest 32: [ RUN ] CpuInfoTest.SupportLevel -32: [ OK ] CpuInfoTest.SupportLevel (3 ms) -32: [----------] 1 test from CpuInfoTest (3 ms total) +32: [ OK ] CpuInfoTest.SupportLevel (0 ms) +32: [----------] 1 test from CpuInfoTest (0 ms total) 32: 32: [----------] 4 tests from HardwareTopologyTest 32: [ RUN ] HardwareTopologyTest.Execute -32: [ OK ] HardwareTopologyTest.Execute (11 ms) +32: [ OK ] HardwareTopologyTest.Execute (22 ms) 32: [ RUN ] HardwareTopologyTest.HwlocExecute -32: [ OK ] HardwareTopologyTest.HwlocExecute (7 ms) +32: [ OK ] HardwareTopologyTest.HwlocExecute (15 ms) 32: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -32: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (7 ms) +32: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (19 ms) 32: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -32: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (8 ms) -32: [----------] 4 tests from HardwareTopologyTest (35 ms total) +32: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (15 ms) +32: [----------] 4 tests from HardwareTopologyTest (78 ms total) 32: 32: [----------] 1 test from DevicesManagerTest 32: [ RUN ] DevicesManagerTest.Serialization @@ -225612,7 +226232,7 @@ 32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 32: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -32: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (1 ms total) +32: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total) 32: 32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 32: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 @@ -225625,34 +226245,34 @@ 32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 32: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (1 ms total) +32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (3 ms total) 32: 32: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 32: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 32: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 32: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 32: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) -32: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (0 ms total) +32: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) 32: 32: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 32: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 32: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -32: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) +32: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 32: 32: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 32: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -32: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -32: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (0 ms total) +32: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +32: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) 32: 32: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 32: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 32: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -32: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) +32: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 21 tests from 9 test suites ran. (46 ms total) +32: [==========] 21 tests from 9 test suites ran. (97 ms total) 32: [ PASSED ] 21 tests. -32/91 Test #32: HardwareUnitTests ............................ Passed 0.32 sec +32/91 Test #32: HardwareUnitTests ............................ Passed 0.44 sec test 33 Start 33: MathUnitTests @@ -225751,9 +226371,9 @@ 33: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 33: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -33: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (12 ms) +33: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (30 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -33: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (11 ms) +33: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (34 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 33: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect @@ -225762,7 +226382,7 @@ 33: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 33: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 33: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -33: [----------] 14 tests from DensitySimilarityTest (25 ms total) +33: [----------] 14 tests from DensitySimilarityTest (66 ms total) 33: 33: [----------] 6 tests from StructureSimilarityTest 33: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -226381,12 +227001,12 @@ 33: [ OK ] RVecTest.MoveConstructorWorks (0 ms) 33: [ RUN ] RVecTest.MoveAssignmentWorks 33: [ OK ] RVecTest.MoveAssignmentWorks (0 ms) -33: [----------] 40 tests from RVecTest (0 ms total) +33: [----------] 40 tests from RVecTest (4 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 304 tests from 38 test suites ran. (27 ms total) +33: [==========] 304 tests from 38 test suites ran. (72 ms total) 33: [ PASSED ] 304 tests. -33/91 Test #33: MathUnitTests ................................ Passed 0.31 sec +33/91 Test #33: MathUnitTests ................................ Passed 0.41 sec test 34 Start 34: MdrunUtilityUnitTests @@ -226435,20 +227055,20 @@ 34: NOTE: Affinity setting failed. 34: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 34: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -34: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) +34: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (5 ms) 34: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced -34: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) +34: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (11 ms) 34: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads -34: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) +34: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (7 ms) 34: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 34: NOTE: Affinity setting for 1/2 threads failed. -34: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -34: [----------] 17 tests from ThreadAffinityTest (1 ms total) +34: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (8 ms) +34: [----------] 17 tests from ThreadAffinityTest (35 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 21 tests from 2 test suites ran. (1 ms total) +34: [==========] 21 tests from 2 test suites ran. (35 ms total) 34: [ PASSED ] 21 tests. -34/91 Test #34: MdrunUtilityUnitTests ........................ Passed 0.27 sec +34/91 Test #34: MdrunUtilityUnitTests ........................ Passed 0.39 sec test 35 Start 35: MdrunUtilityMpiUnitTests @@ -226459,40 +227079,40 @@ 35: [----------] Global test environment set-up. 35: [----------] 6 tests from ThreadAffinityMultiRankTest 35: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -35: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (0 ms) +35: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (61 ms) 35: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -35: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (0 ms) +35: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (44 ms) 35: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -35: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) +35: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (48 ms) 35: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -35: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) +35: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (15 ms) 35: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto 35: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 35: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 35: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -35: [----------] 6 tests from ThreadAffinityMultiRankTest (1 ms total) +35: [----------] 6 tests from ThreadAffinityMultiRankTest (197 ms total) 35: 35: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms) +35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (36 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) +35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (43 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -35: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) +35: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (56 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) +35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (56 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly -35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) +35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (28 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly 35: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly 35: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) -35: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (0 ms total) +35: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (252 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 13 tests from 2 test suites ran. (2 ms total) +35: [==========] 13 tests from 2 test suites ran. (450 ms total) 35: [ PASSED ] 13 tests. -35/91 Test #35: MdrunUtilityMpiUnitTests ..................... Passed 0.35 sec +35/91 Test #35: MdrunUtilityMpiUnitTests ..................... Passed 0.90 sec test 36 Start 36: MDSpanTests @@ -226589,7 +227209,7 @@ 36: [----------] Global test environment tear-down 36: [==========] 32 tests from 7 test suites ran. (0 ms total) 36: [ PASSED ] 32 tests. -36/91 Test #36: MDSpanTests .................................. Passed 0.28 sec +36/91 Test #36: MDSpanTests .................................. Passed 0.34 sec test 37 Start 37: MdtypesUnitTest @@ -226622,10 +227242,10 @@ 37: 37: [----------] 2 tests from CheckpointDataTest 37: [ RUN ] CheckpointDataTest.SingleDataTest -37: [ OK ] CheckpointDataTest.SingleDataTest (737 ms) +37: [ OK ] CheckpointDataTest.SingleDataTest (18 ms) 37: [ RUN ] CheckpointDataTest.MultiDataTest -37: [ OK ] CheckpointDataTest.MultiDataTest (6037 ms) -37: [----------] 2 tests from CheckpointDataTest (6775 ms total) +37: [ OK ] CheckpointDataTest.MultiDataTest (91 ms) +37: [----------] 2 tests from CheckpointDataTest (109 ms total) 37: 37: [----------] 7 tests from ForceBuffers 37: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -226814,9 +227434,9 @@ 37: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 97 tests from 7 test suites ran. (6776 ms total) +37: [==========] 97 tests from 7 test suites ran. (110 ms total) 37: [ PASSED ] 97 tests. -37/91 Test #37: MdtypesUnitTest .............................. Passed 7.05 sec +37/91 Test #37: MdtypesUnitTest .............................. Passed 0.45 sec test 38 Start 38: OnlineHelpUnitTests @@ -226882,9 +227502,9 @@ 38: [----------] 11 tests from HelpWriterContextTest (0 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 22 tests from 4 test suites ran. (0 ms total) +38: [==========] 22 tests from 4 test suites ran. (1 ms total) 38: [ PASSED ] 22 tests. -38/91 Test #38: OnlineHelpUnitTests .......................... Passed 0.27 sec +38/91 Test #38: OnlineHelpUnitTests .......................... Passed 0.34 sec test 39 Start 39: OptionsUnitTests @@ -227170,9 +227790,9 @@ 39: [----------] 7 tests from TreeValueSupportTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 111 tests from 18 test suites ran. (1 ms total) +39: [==========] 111 tests from 18 test suites ran. (2 ms total) 39: [ PASSED ] 111 tests. -39/91 Test #39: OptionsUnitTests ............................. Passed 0.28 sec +39/91 Test #39: OptionsUnitTests ............................. Passed 0.34 sec test 40 Start 40: PbcutilUnitTest @@ -227271,9 +227891,9 @@ 40: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (2 ms total) 40: 40: [----------] Global test environment tear-down -40: [==========] 37 tests from 5 test suites ran. (2 ms total) +40: [==========] 37 tests from 5 test suites ran. (3 ms total) 40: [ PASSED ] 37 tests. -40/91 Test #40: PbcutilUnitTest .............................. Passed 0.28 sec +40/91 Test #40: PbcutilUnitTest .............................. Passed 0.35 sec test 41 Start 41: RandomUnitTests @@ -227403,7 +228023,7 @@ 41: [----------] Global test environment tear-down 41: [==========] 44 tests from 10 test suites ran. (1 ms total) 41: [ PASSED ] 44 tests. -41/91 Test #41: RandomUnitTests .............................. Passed 0.28 sec +41/91 Test #41: RandomUnitTests .............................. Passed 0.35 sec test 42 Start 42: RestraintTests @@ -227420,7 +228040,7 @@ 42: [----------] Global test environment tear-down 42: [==========] 1 test from 1 test suite ran. (0 ms total) 42: [ PASSED ] 1 test. -42/91 Test #42: RestraintTests ............................... Passed 0.27 sec +42/91 Test #42: RestraintTests ............................... Passed 0.34 sec test 43 Start 43: TableUnitTests @@ -227435,7 +228055,7 @@ 43: [ RUN ] SplineTableTest/0.Sinc 43: [ OK ] SplineTableTest/0.Sinc (0 ms) 43: [ RUN ] SplineTableTest/0.LJ12 -43: [ OK ] SplineTableTest/0.LJ12 (4 ms) +43: [ OK ] SplineTableTest/0.LJ12 (8 ms) 43: [ RUN ] SplineTableTest/0.PmeCorrection 43: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 43: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput @@ -227443,14 +228063,14 @@ 43: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 43: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 43: [ RUN ] SplineTableTest/0.TwoFunctions -43: [ OK ] SplineTableTest/0.TwoFunctions (7 ms) +43: [ OK ] SplineTableTest/0.TwoFunctions (16 ms) 43: [ RUN ] SplineTableTest/0.ThreeFunctions -43: [ OK ] SplineTableTest/0.ThreeFunctions (8 ms) +43: [ OK ] SplineTableTest/0.ThreeFunctions (17 ms) 43: [ RUN ] SplineTableTest/0.Simd 43: [ OK ] SplineTableTest/0.Simd (1 ms) 43: [ RUN ] SplineTableTest/0.SimdTwoFunctions -43: [ OK ] SplineTableTest/0.SimdTwoFunctions (7 ms) -43: [----------] 10 tests from SplineTableTest/0 (30 ms total) +43: [ OK ] SplineTableTest/0.SimdTwoFunctions (16 ms) +43: [----------] 10 tests from SplineTableTest/0 (77 ms total) 43: 43: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 43: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -227472,13 +228092,13 @@ 43: [ RUN ] SplineTableTest/1.Simd 43: [ OK ] SplineTableTest/1.Simd (0 ms) 43: [ RUN ] SplineTableTest/1.SimdTwoFunctions -43: [ OK ] SplineTableTest/1.SimdTwoFunctions (0 ms) -43: [----------] 10 tests from SplineTableTest/1 (5 ms total) +43: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) +43: [----------] 10 tests from SplineTableTest/1 (11 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 20 tests from 2 test suites ran. (36 ms total) +43: [==========] 20 tests from 2 test suites ran. (89 ms total) 43: [ PASSED ] 20 tests. -43/91 Test #43: TableUnitTests ............................... Passed 0.31 sec +43/91 Test #43: TableUnitTests ............................... Passed 0.43 sec test 44 Start 44: TaskAssignmentUnitTests @@ -227500,9 +228120,9 @@ 44: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (0 ms total) 44: 44: [----------] Global test environment tear-down -44: [==========] 3 tests from 2 test suites ran. (0 ms total) +44: [==========] 3 tests from 2 test suites ran. (1 ms total) 44: [ PASSED ] 3 tests. -44/91 Test #44: TaskAssignmentUnitTests ...................... Passed 0.27 sec +44/91 Test #44: TaskAssignmentUnitTests ...................... Passed 0.35 sec test 45 Start 45: GmxTimingTests @@ -227527,9 +228147,9 @@ 45: [----------] 6 tests from TimingTest (1 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 6 tests from 1 test suite ran. (1 ms total) +45: [==========] 6 tests from 1 test suite ran. (2 ms total) 45: [ PASSED ] 6 tests. -45/91 Test #45: GmxTimingTests ............................... Passed 0.27 sec +45/91 Test #45: GmxTimingTests ............................... Passed 0.34 sec test 46 Start 46: TopologyTest @@ -227595,7 +228215,7 @@ 46: be removed in a future GROMACS version. Please, consider 46: using another file format for your input. 46: -46: [ OK ] IndexTest.WriteIndexWorks (1 ms) +46: [ OK ] IndexTest.WriteIndexWorks (9 ms) 46: [ RUN ] IndexTest.WriteAndReadIndexWorks 46: 46: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -227608,7 +228228,7 @@ 46: using another file format for your input. 46: 46: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) -46: [----------] 3 tests from IndexTest (4 ms total) +46: [----------] 3 tests from IndexTest (13 ms total) 46: 46: [----------] 4 tests from MtopTest 46: [ RUN ] MtopTest.RangeBasedLoop @@ -227655,7 +228275,7 @@ 46: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 46: [ RUN ] StringTableTest.CanCopyToLegacyTable 46: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -46: [----------] 13 tests from StringTableTest (0 ms total) +46: [----------] 13 tests from StringTableTest (1 ms total) 46: 46: [----------] 6 tests from LegacySymtabTest 46: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -227729,7 +228349,7 @@ 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 -46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 (0 ms) +46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 (4 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 @@ -227902,15 +228522,15 @@ 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -46: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (3 ms total) +46: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (16 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 153 tests from 10 test suites ran. (9 ms total) +46: [==========] 153 tests from 10 test suites ran. (31 ms total) 46: [ PASSED ] 153 tests. 46: 46: YOU HAVE 1 DISABLED TEST 46: -46/91 Test #46: TopologyTest ................................. Passed 0.29 sec +46/91 Test #46: TopologyTest ................................. Passed 0.38 sec test 47 Start 47: PullTest @@ -227940,12 +228560,12 @@ 47: [ OK ] PullTest.TransformationCoordTimeNotAllowed (0 ms) 47: [ RUN ] PullTest.TransformationCoordDummyExpression 47: [ OK ] PullTest.TransformationCoordDummyExpression (0 ms) -47: [----------] 10 tests from PullTest (0 ms total) +47: [----------] 10 tests from PullTest (1 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 10 tests from 1 test suite ran. (0 ms total) +47: [==========] 10 tests from 1 test suite ran. (2 ms total) 47: [ PASSED ] 10 tests. -47/91 Test #47: PullTest ..................................... Passed 0.27 sec +47/91 Test #47: PullTest ..................................... Passed 0.35 sec test 48 Start 48: SimdUnitTests @@ -227973,7 +228593,7 @@ 48: [ OK ] SimdBootstrapTest.simd4LoadU (0 ms) 48: [ RUN ] SimdBootstrapTest.simd4StoreU 48: [ OK ] SimdBootstrapTest.simd4StoreU (0 ms) -48: [----------] 9 tests from SimdBootstrapTest (0 ms total) +48: [----------] 9 tests from SimdBootstrapTest (1 ms total) 48: 48: [----------] 41 tests from SimdScalarTest 48: [ RUN ] SimdScalarTest.load @@ -228058,7 +228678,7 @@ 48: [ OK ] SimdScalarTest.cvtIB2B (0 ms) 48: [ RUN ] SimdScalarTest.expandScalarsToTriplets 48: [ OK ] SimdScalarTest.expandScalarsToTriplets (0 ms) -48: [----------] 41 tests from SimdScalarTest (0 ms total) +48: [----------] 41 tests from SimdScalarTest (7 ms total) 48: 48: [----------] 8 tests from SimdScalarUtilTest 48: [ RUN ] SimdScalarUtilTest.gatherLoadTranspose @@ -228392,7 +229012,7 @@ 48: [ RUN ] SimdMathTest.pmeForceCorrection 48: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) 48: [ RUN ] SimdMathTest.pmePotentialCorrection -48: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) +48: [ OK ] SimdMathTest.pmePotentialCorrection (8 ms) 48: [ RUN ] SimdMathTest.invsqrtSingleAccuracy 48: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy @@ -228432,7 +229052,7 @@ 48: [ RUN ] SimdMathTest.cosSingleAccuracy 48: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.tanSingleAccuracy -48: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) +48: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) 48: [ RUN ] SimdMathTest.asinSingleAccuracy 48: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.acosSingleAccuracy @@ -228445,7 +229065,7 @@ 48: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 48: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -48: [----------] 56 tests from SimdMathTest (13 ms total) +48: [----------] 56 tests from SimdMathTest (33 ms total) 48: 48: [----------] 1 test from EmptyArrayRefTest 48: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -228582,7 +229202,7 @@ 48: [ OK ] Simd4FloatingpointTest.dotProduct (0 ms) 48: [ RUN ] Simd4FloatingpointTest.transpose 48: [ OK ] Simd4FloatingpointTest.transpose (0 ms) -48: [----------] 32 tests from Simd4FloatingpointTest (0 ms total) +48: [----------] 32 tests from Simd4FloatingpointTest (4 ms total) 48: 48: [----------] 2 tests from Simd4MathTest 48: [ RUN ] Simd4MathTest.invsqrt @@ -228597,9 +229217,9 @@ 48: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 288 tests from 22 test suites ran. (13 ms total) +48: [==========] 288 tests from 22 test suites ran. (51 ms total) 48: [ PASSED ] 288 tests. -48/91 Test #48: SimdUnitTests ................................ Passed 0.30 sec +48/91 Test #48: SimdUnitTests ................................ Passed 0.40 sec test 49 Start 49: CompatibilityHelpersTests @@ -228647,7 +229267,7 @@ 49: [----------] Global test environment tear-down 49: [==========] 9 tests from 6 test suites ran. (0 ms total) 49: [ PASSED ] 9 tests. -49/91 Test #49: CompatibilityHelpersTests .................... Passed 0.27 sec +49/91 Test #49: CompatibilityHelpersTests .................... Passed 0.33 sec test 50 Start 50: GmxAnaTest @@ -228688,7 +229308,7 @@ 50: Now printing out rotamer occupancies... 50: Now calculating Chi product trajectories... 50: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -50: [ OK ] GmxChiTest.gmxchiWorksWithAll (325 ms) +50: [ OK ] GmxChiTest.gmxchiWorksWithAll (691 ms) 50: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 50: Analyzing from residue 2 to residue 6 50: 5 residues with dihedrals found @@ -228703,8 +229323,8 @@ 50: Now printing out rotamer occupancies... 50: Now calculating Chi product trajectories... 50: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -50: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (157 ms) -50: [----------] 2 tests from GmxChiTest (523 ms total) +50: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (160 ms) +50: [----------] 2 tests from GmxChiTest (898 ms total) 50: 50: [----------] 10 tests from MindistTest 50: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -228718,7 +229338,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 0: 'atom1' 50: Selected 1: 'atom2' -50: [ OK ] MindistTest.mindistWorksWithSingleAtoms (2 ms) +50: [ OK ] MindistTest.mindistWorksWithSingleAtoms (3 ms) 50: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -228754,7 +229374,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 0: 'atom1' 50: Selected 1: 'atom2' -50: [ OK ] MindistTest.mindistPicksUpContacts (85 ms) +50: [ OK ] MindistTest.mindistPicksUpContacts (0 ms) 50: [ RUN ] MindistTest.ngWorks 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -228779,7 +229399,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 3: 'atoms12' 50: Selected 2: 'atom3' -50: [ OK ] MindistTest.groupWorks (3 ms) +50: [ OK ] MindistTest.groupWorks (0 ms) 50: [ RUN ] MindistTest.maxDistWorks 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -228815,7 +229435,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 3: 'atoms12' 50: Selected 2: 'atom3' -50: [ OK ] MindistTest.resPerTimeWorks (105 ms) +50: [ OK ] MindistTest.resPerTimeWorks (0 ms) 50: [ RUN ] MindistTest.matrixWorks 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -228828,7 +229448,7 @@ 50: Selected 5: 'atoms123' 50: Special case: making distance matrix between all atoms in group atoms123 50: [ OK ] MindistTest.matrixWorks (0 ms) -50: [----------] 10 tests from MindistTest (199 ms total) +50: [----------] 10 tests from MindistTest (10 ms total) 50: 50: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -228898,7 +229518,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (0 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -228921,7 +229541,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (0 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -228945,7 +229565,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (0 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -228969,7 +229589,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (0 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (2 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -228992,7 +229612,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (0 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -229015,13 +229635,13 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (0 ms) -50: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (7 ms total) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) +50: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (14 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 31 tests from 4 test suites ran. (729 ms total) +50: [==========] 31 tests from 4 test suites ran. (923 ms total) 50: [ PASSED ] 31 tests. -50/91 Test #50: GmxAnaTest ................................... Passed 1.01 sec +50/91 Test #50: GmxAnaTest ................................... Passed 1.27 sec test 51 Start 51: GmxPreprocessTests @@ -229032,7 +229652,7 @@ 51: [----------] Global test environment set-up. 51: [----------] 4 tests from GenconfTest 51: [ RUN ] GenconfTest.nbox_Works -51: [ OK ] GenconfTest.nbox_Works (0 ms) +51: [ OK ] GenconfTest.nbox_Works (1 ms) 51: [ RUN ] GenconfTest.nbox_norenumber_Works 51: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 51: [ RUN ] GenconfTest.nbox_dist_Works @@ -229051,7 +229671,7 @@ 51: center of geometry: 1.733667, 1.477000, 0.905167 51: center of geometry: 1.733667, 1.477000, 0.905167 51: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -51: [----------] 4 tests from GenconfTest (1 ms total) +51: [----------] 4 tests from GenconfTest (2 ms total) 51: 51: [----------] 2 tests from GenionTest 51: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -229101,7 +229721,7 @@ 51: Replacing solvent molecule 155 (atom 465) with CL 51: Replacing solvent molecule 99 (atom 297) with CL 51: -51: Setting the LD random seed to -404273161 +51: Setting the LD random seed to -8941638 51: 51: Generated 331705 of the 331705 non-bonded parameter combinations 51: @@ -229119,7 +229739,7 @@ 51: Will try to add 4 NA ions and 4 CL ions. 51: Select a continuous group of solvent molecules 51: Selected 1: 'Water' -51: [ OK ] GenionTest.HighConcentrationIonPlacement (95 ms) +51: [ OK ] GenionTest.HighConcentrationIonPlacement (272 ms) 51: [ RUN ] GenionTest.NoIonPlacement 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -229151,7 +229771,7 @@ 51: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 51: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 51: No ions to add, will just copy input configuration. -51: Setting the LD random seed to -537395347 +51: Setting the LD random seed to 2144956287 51: 51: Generated 331705 of the 331705 non-bonded parameter combinations 51: @@ -229166,8 +229786,8 @@ 51: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 51: 51: This run will generate roughly 0 Mb of data -51: [ OK ] GenionTest.NoIonPlacement (181 ms) -51: [----------] 2 tests from GenionTest (277 ms total) +51: [ OK ] GenionTest.NoIonPlacement (176 ms) +51: [----------] 2 tests from GenionTest (449 ms total) 51: 51: [----------] 1 test from GenRestrTest 51: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -229185,8 +229805,8 @@ 51: Group 9 ( SideChain-H) has 35 elements 51: Select a group: Select group to position restrain 51: Selected 3: 'C-alpha' -51: [ OK ] GenRestrTest.SimpleRestraintsGenerated (0 ms) -51: [----------] 1 test from GenRestrTest (0 ms total) +51: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) +51: [----------] 1 test from GenRestrTest (1 ms total) 51: 51: [----------] 9 tests from PreprocessingAtomTypesTest 51: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -229255,7 +229875,7 @@ 51: 51: There were 2 NOTEs 51: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -51: Setting the LD random seed to 2107440125 +51: Setting the LD random seed to 1610537877 51: 51: Generated 10 of the 10 non-bonded parameter combinations 51: @@ -229263,7 +229883,7 @@ 51: 51: Excluding 0 bonded neighbours molecule type 'A' 51: -51: Setting gen_seed to -16810822 +51: Setting gen_seed to -911509539 51: 51: Velocities were taken from a Maxwell distribution at 300 K 51: Analysing residue names: @@ -229279,8 +229899,8 @@ 51: Note that mdrun will redetermine rlist based on the actual pair-list setup 51: 51: This run will generate roughly 0 Mb of data -51: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (16 ms) -51: [----------] 1 test from GromppDirectiveTest (16 ms total) +51: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (2 ms) +51: [----------] 1 test from GromppDirectiveTest (3 ms total) 51: 51: [----------] 5 tests from InsertMoleculesTest 51: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -229313,7 +229933,7 @@ 51: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 51: 51: Output configuration contains 8 atoms in 4 residues -51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (0 ms) +51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) 51: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 51: Initialising inter-atomic distances... 51: @@ -229347,7 +229967,7 @@ 51: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 51: 51: Output configuration contains 10 atoms in 10 residues -51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (0 ms) +51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (1 ms) 51: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 51: Reading solute configuration 51: Initialising inter-atomic distances... @@ -229379,7 +229999,7 @@ 51: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 51: 51: Output configuration contains 10 atoms in 4 residues -51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (0 ms) +51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (1 ms) 51: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 51: Reading solute configuration 51: Initialising inter-atomic distances... @@ -229414,7 +230034,7 @@ 51: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 51: 51: Output configuration contains 632 atoms in 212 residues -51: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (1 ms) +51: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (2 ms) 51: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 51: Initialising inter-atomic distances... 51: @@ -229449,8 +230069,8 @@ 51: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 51: 51: Output configuration contains 6 atoms in 3 residues -51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms) -51: [----------] 5 tests from InsertMoleculesTest (4 ms total) +51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) +51: [----------] 5 tests from InsertMoleculesTest (7 ms total) 51: 51: [----------] 3 tests from MassRepartitioning 51: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -229536,7 +230156,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.MtsCheckNstenergy (0 ms) +51: [ OK ] GetIrTest.MtsCheckNstenergy (1 ms) 51: [ RUN ] GetIrTest.MtsCheckNstpcouple 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: @@ -229706,7 +230326,7 @@ 51: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep 51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (0 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -229716,7 +230336,7 @@ 51: potentials. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (0 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -229725,7 +230345,7 @@ 51: after 100001 steps. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (0 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -229734,7 +230354,7 @@ 51: after 100001 steps. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (0 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: @@ -229743,7 +230363,7 @@ 51: simulation after 100001 steps. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (0 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -229752,12 +230372,12 @@ 51: simulation after 100001 steps. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (0 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (0 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (0 ms) -51: [----------] 35 tests from GetIrTest (40 ms total) +51: [----------] 35 tests from GetIrTest (41 ms total) 51: 51: [----------] 6 tests from SolvateTest 51: [ RUN ] SolvateTest.cs_box_Works @@ -229799,7 +230419,7 @@ 51: Density : 1056.36 (g/l) 51: Number of solvent molecules: 47 51: -51: [ OK ] SolvateTest.cs_box_Works (1 ms) +51: [ OK ] SolvateTest.cs_box_Works (2 ms) 51: [ RUN ] SolvateTest.cs_cp_Works 51: Reading solute configuration 51: Reading solvent configuration @@ -229841,7 +230461,7 @@ 51: Density : 974.777 (g/l) 51: Number of solvent molecules: 886 51: -51: [ OK ] SolvateTest.cs_cp_Works (10 ms) +51: [ OK ] SolvateTest.cs_cp_Works (11 ms) 51: [ RUN ] SolvateTest.cs_cp_p_Works 51: Reading solute configuration 51: Reading solvent configuration @@ -229885,7 +230505,7 @@ 51: 51: Processing topology 51: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -51: [ OK ] SolvateTest.cs_cp_p_Works (44 ms) +51: [ OK ] SolvateTest.cs_cp_p_Works (15 ms) 51: [ RUN ] SolvateTest.shell_Works 51: Reading solute configuration 51: Reading solvent configuration @@ -229928,7 +230548,7 @@ 51: Density : 279.3 (g/l) 51: Number of solvent molecules: 252 51: -51: [ OK ] SolvateTest.shell_Works (7 ms) +51: [ OK ] SolvateTest.shell_Works (10 ms) 51: [ RUN ] SolvateTest.update_Topology_Works 51: Reading solute configuration 51: Reading solvent configuration @@ -229974,7 +230594,7 @@ 51: Processing topology 51: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 51: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -51: [ OK ] SolvateTest.update_Topology_Works (90 ms) +51: [ OK ] SolvateTest.update_Topology_Works (92 ms) 51: [ RUN ] SolvateTest.cs_pdb_big_box_Works 51: Reading solvent configuration 51: @@ -230014,8 +230634,8 @@ 51: Density : 826.409 (g/l) 51: Number of solvent molecules: 221 51: -51: [ OK ] SolvateTest.cs_pdb_big_box_Works (3 ms) -51: [----------] 6 tests from SolvateTest (158 ms total) +51: [ OK ] SolvateTest.cs_pdb_big_box_Works (8 ms) +51: [----------] 6 tests from SolvateTest (140 ms total) 51: 51: [----------] 1 test from TopDirTests 51: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -230028,7 +230648,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (11 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230046,7 +230666,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (3 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230064,19 +230684,19 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (4 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (8 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 51: 51: Select a group for output: @@ -230086,7 +230706,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (5 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 51: 51: Select a group for output: @@ -230096,7 +230716,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (7 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 51: 51: Select a group for output: @@ -230106,7 +230726,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (7 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 51: 51: Select a group for output: @@ -230126,7 +230746,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (6 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 51: 51: Select a group for output: @@ -230166,7 +230786,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (4 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230179,7 +230799,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (3 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230192,7 +230812,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (5 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230205,7 +230825,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (5 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230218,7 +230838,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230244,7 +230864,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230257,7 +230877,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (6 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230283,7 +230903,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (5 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230303,7 +230923,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (3 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230323,7 +230943,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (3 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (4 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230343,7 +230963,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (8 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230363,7 +230983,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230383,7 +231003,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (3 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230403,7 +231023,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (4 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230423,7 +231043,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (8 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230463,7 +231083,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230501,7 +231121,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (7 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230520,7 +231140,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (3 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230539,7 +231159,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (4 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230577,7 +231197,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (6 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230596,7 +231216,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (1 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230634,8 +231254,8 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) -51: [----------] 45 tests from SinglePeptideFragments/EditconfTest (87 ms total) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (7 ms) +51: [----------] 45 tests from SinglePeptideFragments/EditconfTest (226 ms total) 51: 51: [----------] 16 tests from CorrectVelocity/MaxwellTest 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 @@ -230649,7 +231269,7 @@ 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (0 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (4 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 @@ -230670,12 +231290,12 @@ 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -51: [----------] 16 tests from CorrectVelocity/MaxwellTest (5 ms total) +51: [----------] 16 tests from CorrectVelocity/MaxwellTest (14 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 138 tests from 13 test suites ran. (592 ms total) +51: [==========] 138 tests from 13 test suites ran. (888 ms total) 51: [ PASSED ] 138 tests. -51/91 Test #51: GmxPreprocessTests ........................... Passed 0.87 sec +51/91 Test #51: GmxPreprocessTests ........................... Passed 1.21 sec test 52 Start 52: Pdb2gmx1Test @@ -230764,7 +231384,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (14 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -230847,7 +231467,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (14 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -230926,7 +231546,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (227 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (33 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231007,7 +231627,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (12 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231090,7 +231710,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (79 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231173,7 +231793,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (13 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (29 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231259,7 +231879,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (13 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (34 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231341,7 +231961,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231425,7 +232045,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (32 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231511,7 +232131,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (61 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231591,7 +232211,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (12 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231674,7 +232294,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (14 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (13 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231753,7 +232373,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (11 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (12 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231834,7 +232454,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (12 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232168,7 +232788,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (12 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232338,7 +232958,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232501,7 +233121,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (14 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232580,7 +233200,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232744,7 +233364,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (33 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232827,7 +233447,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (14 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232913,7 +233533,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (13 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (38 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232995,7 +233615,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -233079,7 +233699,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -233165,13 +233785,13 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) -52: [----------] 30 tests from Oplsaa/Pdb2gmxTest (774 ms total) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) +52: [----------] 30 tests from Oplsaa/Pdb2gmxTest (809 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 30 tests from 1 test suite ran. (774 ms total) +52: [==========] 30 tests from 1 test suite ran. (809 ms total) 52: [ PASSED ] 30 tests. -52/91 Test #52: Pdb2gmx1Test ................................. Passed 1.05 sec +52/91 Test #52: Pdb2gmx1Test ................................. Passed 1.16 sec test 53 Start 53: Pdb2gmx2Test @@ -233396,7 +234016,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (51 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -233615,7 +234235,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (46 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -233830,7 +234450,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (45 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -234047,7 +234667,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -234266,7 +234886,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (28 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (71 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -234485,7 +235105,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (13 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (36 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -234707,7 +235327,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (41 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -234925,7 +235545,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (35 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -235145,7 +235765,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -235367,7 +235987,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (32 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (62 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -235583,7 +236203,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (14 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (35 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -235802,7 +236422,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (36 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -236017,7 +236637,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (35 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -236234,7 +236854,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (38 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -236453,7 +237073,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (28 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (65 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -236672,7 +237292,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -236894,7 +237514,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -237112,7 +237732,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -237332,7 +237952,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -237554,8 +238174,8 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (31 ms) -53: [----------] 20 tests from G43a1/Pdb2gmxTest (392 ms total) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (33 ms) +53: [----------] 20 tests from G43a1/Pdb2gmxTest (822 ms total) 53: 53: [----------] 20 tests from G53a6/Pdb2gmxTest 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -237783,7 +238403,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -238012,7 +238632,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (16 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -238237,7 +238857,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -238464,7 +239084,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (25 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -238693,7 +239313,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (34 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (70 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -238922,7 +239542,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (41 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -239154,7 +239774,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (41 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -239382,7 +240002,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (36 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -239612,7 +240232,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (35 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -239844,7 +240464,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (33 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (68 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -240299,7 +240919,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -240524,7 +241144,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -241209,7 +241829,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -241669,7 +242289,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -241899,7 +242519,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -242131,13 +242751,13 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) -53: [----------] 20 tests from G53a6/Pdb2gmxTest (435 ms total) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (32 ms) +53: [----------] 20 tests from G53a6/Pdb2gmxTest (653 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 40 tests from 2 test suites ran. (828 ms total) +53: [==========] 40 tests from 2 test suites ran. (1476 ms total) 53: [ PASSED ] 40 tests. -53/91 Test #53: Pdb2gmx2Test ................................. Passed 1.10 sec +53/91 Test #53: Pdb2gmx2Test ................................. Passed 1.83 sec test 54 Start 54: Pdb2gmx3Test @@ -242237,7 +242857,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (40 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (46 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -242331,7 +242951,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (50 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -242421,7 +243041,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (50 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -242513,7 +243133,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (101 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -242607,7 +243227,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -242701,7 +243321,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -242798,7 +243418,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -242891,7 +243511,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -242986,7 +243606,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -243083,8 +243703,8 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) -54: [----------] 10 tests from Amber/Pdb2gmxTest (405 ms total) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) +54: [----------] 10 tests from Amber/Pdb2gmxTest (342 ms total) 54: 54: [----------] 1 test from AmberTip4p/Pdb2gmxTest 54: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -243162,8 +243782,8 @@ 54: The Amber99sb-ildn force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (9 ms) -54: [----------] 1 test from AmberTip4p/Pdb2gmxTest (9 ms total) +54: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (11 ms) +54: [----------] 1 test from AmberTip4p/Pdb2gmxTest (12 ms total) 54: 54: [----------] 12 tests from Charmm/Pdb2gmxTest 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -243263,7 +243883,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -243364,7 +243984,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -243461,7 +244081,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -243560,7 +244180,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (13 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -243748,7 +244368,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (7 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -243849,7 +244469,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -243953,7 +244573,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -244053,7 +244673,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -244259,7 +244879,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -244349,8 +244969,8 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (8 ms) -54: [----------] 12 tests from Charmm/Pdb2gmxTest (233 ms total) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (13 ms) +54: [----------] 12 tests from Charmm/Pdb2gmxTest (298 ms total) 54: 54: [----------] 8 tests from ChainSep/Pdb2gmxTest 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -244464,7 +245084,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (14 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (23 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -244658,7 +245278,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (12 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (23 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -244770,7 +245390,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (14 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (26 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -244964,7 +245584,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (12 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (26 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -245082,7 +245702,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (14 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (26 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -245320,7 +245940,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (31 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -245426,7 +246046,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (16 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (25 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -245577,8 +246197,8 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (13 ms) -54: [----------] 8 tests from ChainSep/Pdb2gmxTest (118 ms total) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (24 ms) +54: [----------] 8 tests from ChainSep/Pdb2gmxTest (210 ms total) 54: 54: [----------] 4 tests from ChainChanges/Pdb2gmxTest 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -245722,7 +246342,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (19 ms) 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -245864,7 +246484,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (9 ms) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (18 ms) 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -246006,7 +246626,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (22 ms) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (17 ms) 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -246148,8 +246768,8 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) -54: [----------] 4 tests from ChainChanges/Pdb2gmxTest (58 ms total) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (18 ms) +54: [----------] 4 tests from ChainChanges/Pdb2gmxTest (74 ms total) 54: 54: [----------] 4 tests from Cyclic/Pdb2gmxTest 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -246406,7 +247026,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (119 ms) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (167 ms) 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -246493,7 +247113,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (36 ms) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (48 ms) 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -246673,7 +247293,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (191 ms) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (253 ms) 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -246760,13 +247380,13 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (30 ms) -54: [----------] 4 tests from Cyclic/Pdb2gmxTest (379 ms total) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (41 ms) +54: [----------] 4 tests from Cyclic/Pdb2gmxTest (512 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 39 tests from 6 test suites ran. (1203 ms total) +54: [==========] 39 tests from 6 test suites ran. (1451 ms total) 54: [ PASSED ] 39 tests. -54/91 Test #54: Pdb2gmx3Test ................................. Passed 1.48 sec +54/91 Test #54: Pdb2gmx3Test ................................. Passed 1.80 sec test 55 Start 55: CorrelationsTest @@ -246777,26 +247397,26 @@ 55: [----------] Global test environment set-up. 55: [----------] 10 tests from AutocorrTest 55: [ RUN ] AutocorrTest.EacNormal -55: [ OK ] AutocorrTest.EacNormal (23 ms) +55: [ OK ] AutocorrTest.EacNormal (37 ms) 55: [ RUN ] AutocorrTest.EacNoNormalize -55: [ OK ] AutocorrTest.EacNoNormalize (11 ms) +55: [ OK ] AutocorrTest.EacNoNormalize (22 ms) 55: [ RUN ] AutocorrTest.EacCos -55: [ OK ] AutocorrTest.EacCos (37 ms) +55: [ OK ] AutocorrTest.EacCos (29 ms) 55: [ RUN ] AutocorrTest.EacVector -55: [ OK ] AutocorrTest.EacVector (65 ms) +55: [ OK ] AutocorrTest.EacVector (64 ms) 55: [ RUN ] AutocorrTest.EacRcross 55: [ OK ] AutocorrTest.EacRcross (0 ms) 55: [ RUN ] AutocorrTest.EacP0 -55: [ OK ] AutocorrTest.EacP0 (68 ms) +55: [ OK ] AutocorrTest.EacP0 (40 ms) 55: [ RUN ] AutocorrTest.EacP1 -55: [ OK ] AutocorrTest.EacP1 (58 ms) +55: [ OK ] AutocorrTest.EacP1 (38 ms) 55: [ RUN ] AutocorrTest.EacP2 -55: [ OK ] AutocorrTest.EacP2 (103 ms) +55: [ OK ] AutocorrTest.EacP2 (124 ms) 55: [ RUN ] AutocorrTest.EacP3 55: [ OK ] AutocorrTest.EacP3 (1 ms) 55: [ RUN ] AutocorrTest.EacP4 -55: [ OK ] AutocorrTest.EacP4 (47 ms) -55: [----------] 10 tests from AutocorrTest (419 ms total) +55: [ OK ] AutocorrTest.EacP4 (58 ms) +55: [----------] 10 tests from AutocorrTest (432 ms total) 55: 55: [----------] 10 tests from ExpfitTest 55: [ RUN ] ExpfitTest.EffnEXP1 @@ -246810,16 +247430,16 @@ 55: [ RUN ] ExpfitTest.EffnEXP7 55: [ OK ] ExpfitTest.EffnEXP7 (1 ms) 55: [ RUN ] ExpfitTest.EffnEXP9 -55: [ OK ] ExpfitTest.EffnEXP9 (5 ms) +55: [ OK ] ExpfitTest.EffnEXP9 (11 ms) 55: [ RUN ] ExpfitTest.EffnERF -55: [ OK ] ExpfitTest.EffnERF (0 ms) +55: [ OK ] ExpfitTest.EffnERF (1 ms) 55: [ RUN ] ExpfitTest.EffnERREST -55: [ OK ] ExpfitTest.EffnERREST (0 ms) +55: [ OK ] ExpfitTest.EffnERREST (1 ms) 55: [ RUN ] ExpfitTest.EffnVAC -55: [ OK ] ExpfitTest.EffnVAC (2 ms) +55: [ OK ] ExpfitTest.EffnVAC (3 ms) 55: [ RUN ] ExpfitTest.EffnPRES -55: [ OK ] ExpfitTest.EffnPRES (5 ms) -55: [----------] 10 tests from ExpfitTest (18 ms total) +55: [ OK ] ExpfitTest.EffnPRES (19 ms) +55: [----------] 10 tests from ExpfitTest (62 ms total) 55: 55: [----------] 1 test from ManyAutocorrelationTest 55: [ RUN ] ManyAutocorrelationTest.Empty @@ -246827,9 +247447,9 @@ 55: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 21 tests from 3 test suites ran. (440 ms total) +55: [==========] 21 tests from 3 test suites ran. (497 ms total) 55: [ PASSED ] 21 tests. -55/91 Test #55: CorrelationsTest ............................. Passed 0.72 sec +55/91 Test #55: CorrelationsTest ............................. Passed 0.84 sec test 56 Start 56: AnalysisDataUnitTests @@ -246864,7 +247484,7 @@ 56: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 56: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 56: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -56: [----------] 8 tests from AnalysisDataCommonTest/0 (0 ms total) +56: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) 56: 56: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData 56: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -246883,7 +247503,7 @@ 56: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 56: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 56: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -56: [----------] 8 tests from AnalysisDataCommonTest/1 (0 ms total) +56: [----------] 8 tests from AnalysisDataCommonTest/1 (7 ms total) 56: 56: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData 56: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -246947,14 +247567,14 @@ 56: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 56: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 56: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -56: [----------] 6 tests from AverageModuleTest (1 ms total) +56: [----------] 6 tests from AverageModuleTest (5 ms total) 56: 56: [----------] 2 tests from FrameAverageModuleTest 56: [ RUN ] FrameAverageModuleTest.BasicTest 56: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 56: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 56: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -56: [----------] 2 tests from FrameAverageModuleTest (0 ms total) +56: [----------] 2 tests from FrameAverageModuleTest (5 ms total) 56: 56: [----------] 7 tests from AnalysisHistogramSettingsTest 56: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -246978,7 +247598,7 @@ 56: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 56: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 56: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) -56: [----------] 2 tests from SimpleHistogramModuleTest (0 ms total) +56: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total) 56: 56: [----------] 3 tests from WeightedHistogramModuleTest 56: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly @@ -247007,7 +247627,7 @@ 56: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 56: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 56: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -56: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) +56: [----------] 4 tests from AbstractAverageHistogramTest (5 ms total) 56: 56: [----------] 3 tests from LifetimeModuleTest 56: [ RUN ] LifetimeModuleTest.BasicTest @@ -247019,9 +247639,9 @@ 56: [----------] 3 tests from LifetimeModuleTest (0 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 69 tests from 14 test suites ran. (13 ms total) +56: [==========] 69 tests from 14 test suites ran. (36 ms total) 56: [ PASSED ] 69 tests. -56/91 Test #56: AnalysisDataUnitTests ........................ Passed 0.29 sec +56/91 Test #56: AnalysisDataUnitTests ........................ Passed 0.39 sec test 57 Start 57: CoordinateIOTests @@ -247057,7 +247677,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (0 ms) +57: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) 57: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247103,10 +247723,10 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (1 ms) +57: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (9 ms) 57: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 57: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -57: [----------] 5 tests from TrajectoryFrameWriterTest (3 ms total) +57: [----------] 5 tests from TrajectoryFrameWriterTest (12 ms total) 57: 57: [----------] 5 tests from OutputAdapterContainer 57: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -247191,7 +247811,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (0 ms) +57: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (4 ms) 57: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247204,7 +247824,7 @@ 57: using another file format for your input. 57: 57: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (0 ms) -57: [----------] 5 tests from SetAtomsTest (3 ms total) +57: [----------] 5 tests from SetAtomsTest (8 ms total) 57: 57: [----------] 2 tests from SetBothTimeTest 57: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -247298,7 +247918,7 @@ 57: using another file format for your input. 57: 57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (0 ms) -57: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (3 ms total) +57: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (14 ms total) 57: 57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 57: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -247337,7 +247957,7 @@ 57: using another file format for your input. 57: 57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (0 ms) -57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (1 ms total) +57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (2 ms total) 57: 57: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 57: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -247437,7 +248057,7 @@ 57: using another file format for your input. 57: 57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (1 ms) -57: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (5 ms total) +57: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (16 ms total) 57: 57: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 57: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -247537,7 +248157,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (0 ms) +57: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (8 ms) 57: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247550,7 +248170,7 @@ 57: using another file format for your input. 57: 57: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (0 ms) -57: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (1 ms total) +57: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (9 ms total) 57: 57: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 57: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -247611,13 +248231,13 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (0 ms) -57: [----------] 4 tests from ModuleSupported/NoOptionalOutput (2 ms total) +57: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (4 ms) +57: [----------] 4 tests from ModuleSupported/NoOptionalOutput (7 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 67 tests from 20 test suites ran. (27 ms total) +57: [==========] 67 tests from 20 test suites ran. (78 ms total) 57: [ PASSED ] 67 tests. -57/91 Test #57: CoordinateIOTests ............................ Passed 0.30 sec +57/91 Test #57: CoordinateIOTests ............................ Passed 0.43 sec test 58 Start 58: TrajectoryAnalysisUnitTests @@ -247652,7 +248272,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesDihedrals (0 ms) +58: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 58: Analyzed topology coordinates 58: @@ -247665,7 +248285,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorPairAngles (0 ms) +58: [ OK ] AngleModuleTest.ComputesVectorPairAngles (9 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 58: Analyzed topology coordinates 58: @@ -247678,7 +248298,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (0 ms) +58: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) 58: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 58: Analyzed topology coordinates 58: @@ -247691,7 +248311,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (0 ms) +58: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 58: Analyzed topology coordinates 58: @@ -247704,7 +248324,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (0 ms) +58: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 58: Reading frames from gro file 'Test system for different angles', 33 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -247719,7 +248339,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) +58: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (5 ms) 58: [ RUN ] AngleModuleTest.ComputesMultipleAngles 58: Analyzed topology coordinates 58: @@ -247758,7 +248378,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (0 ms) +58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (5 ms) 58: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 58: Analyzed topology coordinates 58: @@ -247771,8 +248391,8 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -58: [----------] 11 tests from AngleModuleTest (11 ms total) +58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (7 ms) +58: [----------] 11 tests from AngleModuleTest (35 ms total) 58: 58: [----------] 5 tests from ClustsizeTest 58: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -247783,7 +248403,7 @@ 58: Total number of atoms in clusters = 24 58: cmid: 2, cmax: 4, max_size: 6 58: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (0 ms) +58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (2 ms) 58: [ RUN ] ClustsizeTest.NoMolShortCutoff 58: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 58: There is one group in the index @@ -247792,7 +248412,7 @@ 58: Total number of atoms in clusters = 24 58: cmid: 1, cmax: 6, max_size: 6 58: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (0 ms) +58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (6 ms) 58: [ RUN ] ClustsizeTest.MolDefaultCutoff 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -247801,7 +248421,7 @@ 58: Total number of atoms in clusters = 8 58: cmid: 2, cmax: 4, max_size: 2 58: 50%100%cmid: 2, cmax: 6, max_size: 2 -58: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (1 ms) +58: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (8 ms) 58: [ RUN ] ClustsizeTest.MolShortCutoff 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -247819,8 +248439,8 @@ 58: Total number of atoms in clusters = 8 58: cmid: 2, cmax: 4, max_size: 2 58: 50%100%cmid: 2, cmax: 6, max_size: 2 -58: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) -58: [----------] 5 tests from ClustsizeTest (6 ms total) +58: 50%100%[ OK ] ClustsizeTest.MolCSize (2 ms) +58: [----------] 5 tests from ClustsizeTest (20 ms total) 58: 58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 58: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -247839,7 +248459,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (0 ms) +58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (6 ms) 58: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 58: Reading frames from gro file 'Test system', 8 atoms. 58: Reading frame 0 time 0.000 @@ -247852,10 +248472,10 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (0 ms) +58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 58: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (1 ms total) +58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (8 ms total) 58: 58: [----------] 4 tests from ConvertTrjModuleTest 58: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -247863,28 +248483,28 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading frame 0 time 0.000 Last frame 0 time 0.000 58: Analyzed 1 frames, last time 0.000 -58: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (3 ms) +58: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (8 ms) 58: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading frame 0 time 0.000 Last frame 0 time 0.000 58: Analyzed 1 frames, last time 0.000 -58: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (3 ms) +58: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (9 ms) 58: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 58: Reading frame 1 time 0.000 Last frame 1 time 0.000 58: Analyzed 2 frames, last time 0.000 -58: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (0 ms) +58: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) 58: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 58: Reading frame 1 time 0.000 Last frame 1 time 0.000 58: Analyzed 2 frames, last time 0.000 -58: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (0 ms) -58: [----------] 4 tests from ConvertTrjModuleTest (7 ms total) +58: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) +58: [----------] 4 tests from ConvertTrjModuleTest (25 ms total) 58: 58: [----------] 6 tests from DistanceModuleTest 58: [ RUN ] DistanceModuleTest.ComputesDistances @@ -247903,7 +248523,7 @@ 58: Number of samples: 5 58: Average distance: 1.43246 nm 58: Standard deviation: 0.96700 nm -58: [ OK ] DistanceModuleTest.ComputesDistances (0 ms) +58: [ OK ] DistanceModuleTest.ComputesDistances (5 ms) 58: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 58: Analyzed topology coordinates 58: @@ -247941,7 +248561,7 @@ 58: Number of samples: 3 58: Average distance: 1.72076 nm 58: Standard deviation: 1.24839 nm -58: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) +58: [ OK ] DistanceModuleTest.HandlesDynamicSelections (5 ms) 58: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 58: Analyzed topology coordinates 58: @@ -247958,7 +248578,7 @@ 58: Number of samples: 2 58: Average distance: 1.00000 nm 58: Standard deviation: 0.00000 nm -58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (2 ms) +58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) 58: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 58: Analyzed topology coordinates 58: @@ -247975,7 +248595,7 @@ 58: Number of samples: 2 58: Average distance: 1.00000 nm 58: Standard deviation: 0.00000 nm -58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (2 ms) +58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (7 ms) 58: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 58: Analyzed topology coordinates 58: @@ -247992,8 +248612,8 @@ 58: Number of samples: 10 58: Average distance: 1.82913 nm 58: Standard deviation: 0.78478 nm -58: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (2 ms) -58: [----------] 6 tests from DistanceModuleTest (10 ms total) +58: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (8 ms) +58: [----------] 6 tests from DistanceModuleTest (39 ms total) 58: 58: [----------] 2 tests from ExtractClusterModuleTest 58: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -248001,13 +248621,13 @@ 58: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 58: Analyzed 26 frames, last time 0.050 58: There are 8 clusters containing 26 structures, highest framenr is 25 -58: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (0 ms) +58: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (2 ms) 58: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 58: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 58: Analyzed 26 frames, last time 0.050 58: There are 8 clusters containing 26 structures, highest framenr is 25 -58: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (0 ms) -58: [----------] 2 tests from ExtractClusterModuleTest (1 ms total) +58: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (5 ms) +58: [----------] 2 tests from ExtractClusterModuleTest (7 ms total) 58: 58: [----------] 2 tests from FreeVolumeModuleTest 58: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -248073,7 +248693,7 @@ 58: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 58: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 58: Fractional free volume 0.194 +/- 0.000 -58: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (36 ms) +58: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (103 ms) 58: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -248127,8 +248747,8 @@ 58: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 58: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 58: Fractional free volume 0.200 +/- 0.000 -58: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (39 ms) -58: [----------] 2 tests from FreeVolumeModuleTest (75 ms total) +58: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (87 ms) +58: [----------] 2 tests from FreeVolumeModuleTest (193 ms total) 58: 58: [----------] 11 tests from MsdModuleTest 58: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -248144,7 +248764,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) +58: [ OK ] MsdModuleTest.threeDimensionalDiffusion (9 ms) 58: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 58: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 58: Analyzed 10 frames, last time 9.000 @@ -248186,7 +248806,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (0 ms) +58: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (4 ms) 58: [ RUN ] MsdModuleTest.roundingFail 58: Reading frame 0 time 0.000 Reading frame 1 time 0.001 58: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -248238,7 +248858,7 @@ 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 58: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -59769116 +58: Setting the LD random seed to -1225265453 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -248265,7 +248885,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.multipleGroupsWork (10 ms) +58: [ OK ] MsdModuleTest.multipleGroupsWork (16 ms) 58: [ DISABLED ] MsdModuleTest.DISABLED_trestartLessThanDt 58: [ RUN ] MsdModuleTest.trestartGreaterThanDt 58: @@ -248304,7 +248924,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to 2074990490 +58: Setting the LD random seed to -1075175426 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -248369,7 +248989,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -725681963 +58: Setting the LD random seed to -1088717899 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -248396,7 +249016,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.molTest (10 ms) +58: [ OK ] MsdModuleTest.molTest (11 ms) 58: [ RUN ] MsdModuleTest.beginFit 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -248436,7 +249056,7 @@ 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 58: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to 2126270397 +58: Setting the LD random seed to 835695610 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -248463,7 +249083,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.beginFit (59 ms) +58: [ OK ] MsdModuleTest.beginFit (11 ms) 58: [ RUN ] MsdModuleTest.endFit 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -248503,7 +249123,7 @@ 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 58: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to 2067715198 +58: Setting the LD random seed to -34603265 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -248530,7 +249150,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.endFit (116 ms) +58: [ OK ] MsdModuleTest.endFit (11 ms) 58: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -248573,7 +249193,7 @@ 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 58: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -1083185157 +58: Setting the LD random seed to -69969 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -248600,8 +249220,8 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (10 ms) -58: [----------] 11 tests from MsdModuleTest (224 ms total) +58: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (11 ms) +58: [----------] 11 tests from MsdModuleTest (92 ms total) 58: 58: [----------] 9 tests from PairDistanceModuleTest 58: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -248707,7 +249327,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (2 ms) +58: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (0 ms) 58: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 58: Analyzed topology coordinates 58: @@ -248741,7 +249361,7 @@ 58: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 58: Reading frame 0 time 0.000 Last frame 0 time 0.000 58: Analyzed 1 frames, last time 0.000 -58: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (9 ms) +58: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (8 ms) 58: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 58: Analyzed topology coordinates 58: @@ -248754,7 +249374,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (139 ms) +58: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (9 ms) 58: [ RUN ] RdfModuleTest.CalculatesSurf 58: Analyzed topology coordinates 58: @@ -248781,7 +249401,7 @@ 58: using another file format for your input. 58: 58: [ OK ] RdfModuleTest.CalculatesXY (10 ms) -58: [----------] 5 tests from RdfModuleTest (173 ms total) +58: [----------] 5 tests from RdfModuleTest (41 ms total) 58: 58: [----------] 5 tests from SasaModuleTest 58: [ RUN ] SasaModuleTest.BasicTest @@ -248826,7 +249446,7 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.BasicTest (3 ms) +58: [ OK ] SasaModuleTest.BasicTest (4 ms) 58: [ RUN ] SasaModuleTest.HandlesSelectedResidues 58: 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -248912,7 +249532,7 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (1 ms) +58: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms) 58: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 58: 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -248955,7 +249575,7 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (2 ms) +58: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (3 ms) 58: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 58: 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -248998,8 +249618,8 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (2 ms) -58: [----------] 5 tests from SasaModuleTest (13 ms total) +58: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) +58: [----------] 5 tests from SasaModuleTest (16 ms total) 58: 58: [----------] 8 tests from SelectModuleTest 58: [ RUN ] SelectModuleTest.BasicTest @@ -249016,7 +249636,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.BasicTest (1 ms) +58: [ OK ] SelectModuleTest.BasicTest (2 ms) 58: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -249046,7 +249666,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (0 ms) +58: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) 58: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -249076,7 +249696,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (0 ms) +58: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms) 58: [ RUN ] SelectModuleTest.NormalizesSizes 58: Analyzed topology coordinates 58: @@ -249116,7 +249736,7 @@ 58: using another file format for your input. 58: 58: [ OK ] SelectModuleTest.WritesResidueIndices (0 ms) -58: [----------] 8 tests from SelectModuleTest (7 ms total) +58: [----------] 8 tests from SelectModuleTest (10 ms total) 58: 58: [----------] 10 tests from SurfaceAreaTest 58: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -249167,7 +249787,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TopologyInformation.WorksWithPdbFile (1 ms) +58: [ OK ] TopologyInformation.WorksWithPdbFile (0 ms) 58: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: @@ -249201,7 +249821,7 @@ 58: There were 4 NOTEs 58: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -58: Setting the LD random seed to -336021 +58: Setting the LD random seed to 1975844338 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -249213,8 +249833,8 @@ 58: Analysing Protein... 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (280 ms) -58: [----------] 4 tests from TopologyInformation (282 ms total) +58: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (141 ms) +58: [----------] 4 tests from TopologyInformation (143 ms total) 58: 58: [----------] 4 tests from TrajectoryModuleTest 58: [ RUN ] TrajectoryModuleTest.BasicTest @@ -249231,7 +249851,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryModuleTest.BasicTest (1 ms) +58: [ OK ] TrajectoryModuleTest.BasicTest (2 ms) 58: [ RUN ] TrajectoryModuleTest.PlotsXOnly 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -249246,7 +249866,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryModuleTest.PlotsXOnly (0 ms) +58: [ OK ] TrajectoryModuleTest.PlotsXOnly (2 ms) 58: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -249261,7 +249881,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (0 ms) +58: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (2 ms) 58: [ RUN ] TrajectoryModuleTest.HandlesNoForces 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -249276,8 +249896,8 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryModuleTest.HandlesNoForces (0 ms) -58: [----------] 4 tests from TrajectoryModuleTest (3 ms total) +58: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) +58: [----------] 4 tests from TrajectoryModuleTest (9 ms total) 58: 58: [----------] 5 tests from UnionFinderTest 58: [ RUN ] UnionFinderTest.WorksEmpty @@ -249330,7 +249950,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (4 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/1 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249363,7 +249983,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (4 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/2 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249396,7 +250016,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (3 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/3 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249429,7 +250049,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (3 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/4 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249462,7 +250082,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (4 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/5 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249495,7 +250115,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (4 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/6 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249528,7 +250148,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (4 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/7 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249561,7 +250181,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (4 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/8 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249594,7 +250214,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/9 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249627,7 +250247,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/10 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249660,7 +250280,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/11 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249693,7 +250313,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/12 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249726,7 +250346,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (11 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/13 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249759,7 +250379,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/14 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249792,7 +250412,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/15 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249825,7 +250445,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/16 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249858,7 +250478,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/17 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249891,7 +250511,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/18 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249924,7 +250544,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/19 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249957,7 +250577,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/20 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249990,7 +250610,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/21 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250023,7 +250643,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/22 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250056,7 +250676,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/23 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250089,7 +250709,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/24 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250120,7 +250740,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (20 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (22 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/25 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250151,7 +250771,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (22 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/26 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250182,7 +250802,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (22 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/27 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250213,7 +250833,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/28 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250244,7 +250864,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (43 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/29 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250275,7 +250895,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (51 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/30 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250306,7 +250926,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (51 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/31 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250337,7 +250957,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (60 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/32 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250370,7 +250990,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (3 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/33 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250403,7 +251023,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (3 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/34 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250436,7 +251056,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (3 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/35 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250469,7 +251089,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (3 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/36 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250502,7 +251122,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (3 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/37 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250535,7 +251155,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (3 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/38 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250568,7 +251188,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (3 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/39 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250601,7 +251221,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (3 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/40 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -250632,7 +251252,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/41 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -250663,7 +251283,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/42 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -250694,7 +251314,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/43 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -250725,7 +251345,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/44 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -250756,7 +251376,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/45 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -250787,7 +251407,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/46 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -250818,7 +251438,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/47 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -250849,7 +251469,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/48 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -250880,7 +251500,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/49 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -250911,7 +251531,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/50 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -251004,7 +251624,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/53 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -251035,7 +251655,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/54 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -251130,7 +251750,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (15 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/57 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251163,7 +251783,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (15 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/58 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251196,7 +251816,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (15 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/59 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251229,7 +251849,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (15 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/60 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251262,7 +251882,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/61 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251295,7 +251915,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/62 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251328,7 +251948,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/63 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251361,7 +251981,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/64 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251394,7 +252014,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/65 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251427,7 +252047,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/66 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251460,7 +252080,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/67 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251493,7 +252113,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/68 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251526,7 +252146,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/69 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251559,7 +252179,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/70 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251592,7 +252212,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/71 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251625,7 +252245,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/72 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -251718,7 +252338,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/75 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -251749,7 +252369,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/76 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -251780,7 +252400,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/77 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -251811,7 +252431,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/78 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -251873,7 +252493,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/80 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251906,7 +252526,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/81 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251939,7 +252559,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/82 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251972,7 +252592,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/83 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252071,7 +252691,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/86 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252137,7 +252757,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/88 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252170,7 +252790,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/89 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252203,7 +252823,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/90 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252236,7 +252856,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/91 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252269,7 +252889,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/92 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252302,7 +252922,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/93 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252335,7 +252955,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/94 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252368,7 +252988,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/95 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252401,7 +253021,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/96 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252467,7 +253087,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/98 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252500,7 +253120,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/99 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252533,7 +253153,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/100 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252566,7 +253186,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/101 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252599,7 +253219,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/102 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252632,7 +253252,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/103 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252665,7 +253285,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/104 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252698,7 +253318,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/105 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252731,7 +253351,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/106 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252764,7 +253384,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/107 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252797,7 +253417,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/108 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252830,7 +253450,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/109 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252863,7 +253483,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/110 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252896,7 +253516,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/111 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252929,7 +253549,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/112 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252995,7 +253615,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/114 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253028,7 +253648,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/115 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253061,7 +253681,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/116 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253094,7 +253714,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/117 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253127,7 +253747,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/118 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253160,7 +253780,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/119 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253193,7 +253813,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/120 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253226,7 +253846,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (32 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (34 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/121 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253259,7 +253879,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (32 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (34 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/122 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253292,7 +253912,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (31 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (35 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/123 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253325,7 +253945,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (31 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (34 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/124 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253358,7 +253978,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (34 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (36 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/125 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253391,7 +254011,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (33 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (36 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/126 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253424,7 +254044,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (32 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (37 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/127 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253457,7 +254077,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (33 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (36 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/128 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253490,7 +254110,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/129 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253523,7 +254143,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/130 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253556,7 +254176,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/131 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253589,7 +254209,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/132 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253622,7 +254242,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/133 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253655,7 +254275,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/134 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253688,7 +254308,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/135 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253721,7 +254341,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/136 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253754,7 +254374,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/137 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253787,7 +254407,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/138 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253820,7 +254440,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/139 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253853,7 +254473,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/140 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253886,7 +254506,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/141 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253952,7 +254572,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/143 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253985,7 +254605,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/144 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254018,7 +254638,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/145 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254051,7 +254671,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/146 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254084,7 +254704,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/147 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254117,7 +254737,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/148 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254150,7 +254770,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/149 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254183,7 +254803,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/150 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254216,7 +254836,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/151 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254249,7 +254869,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/152 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254282,7 +254902,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/153 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254315,7 +254935,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/154 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254348,7 +254968,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/155 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254381,7 +255001,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/156 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254414,7 +255034,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/157 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254447,7 +255067,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/158 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254480,7 +255100,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/159 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254513,8 +255133,8 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (13 ms) -58: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (1737 ms total) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (15 ms) +58: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2310 ms total) 58: 58: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 @@ -254547,7 +255167,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (25 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (29 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -254578,7 +255198,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (25 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (29 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -254609,7 +255229,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (25 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (28 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -254640,7 +255260,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (25 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (29 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -254671,7 +255291,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (26 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (29 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -254702,7 +255322,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (26 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (33 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -254733,7 +255353,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (26 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (30 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -254764,7 +255384,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (26 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (31 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -254795,7 +255415,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -254826,7 +255446,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -254857,7 +255477,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -254888,7 +255508,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -254919,7 +255539,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -254950,7 +255570,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -254981,7 +255601,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -255012,7 +255632,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255043,7 +255663,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255074,7 +255694,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255105,7 +255725,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255136,7 +255756,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255167,7 +255787,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255198,7 +255818,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255229,7 +255849,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255260,8 +255880,8 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (6 ms) -58: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (329 ms total) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (10 ms) +58: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (417 ms total) 58: 58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 @@ -255296,7 +255916,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (3 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255329,7 +255949,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (3 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255362,7 +255982,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (3 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255395,7 +256015,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (3 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255428,7 +256048,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255461,7 +256081,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255494,7 +256114,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (10 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255527,7 +256147,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (9 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255560,7 +256180,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255593,7 +256213,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255626,7 +256246,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255659,7 +256279,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -255690,7 +256310,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -255721,7 +256341,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -255752,7 +256372,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -255783,7 +256403,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255816,7 +256436,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (3 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255849,7 +256469,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (3 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255882,7 +256502,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (3 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255915,7 +256535,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (3 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -255946,7 +256566,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -255977,7 +256597,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -256008,7 +256628,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -256039,7 +256659,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -256070,7 +256690,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -256101,7 +256721,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -256132,7 +256752,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -256163,7 +256783,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256196,7 +256816,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256229,7 +256849,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256262,7 +256882,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256295,7 +256915,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (16 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256328,7 +256948,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256361,7 +256981,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (14 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256394,7 +257014,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256427,7 +257047,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -256458,7 +257078,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -256489,7 +257109,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -256520,7 +257140,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -256551,7 +257171,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256584,7 +257204,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256617,7 +257237,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256650,7 +257270,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256683,7 +257303,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (13 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256716,7 +257336,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256749,7 +257369,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256782,7 +257402,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256815,7 +257435,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256848,7 +257468,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256881,7 +257501,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256914,7 +257534,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256947,7 +257567,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256980,7 +257600,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257013,7 +257633,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257046,7 +257666,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257079,7 +257699,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257112,7 +257732,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257145,7 +257765,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257178,7 +257798,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257211,7 +257831,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (5 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257244,7 +257864,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (32 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (35 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257277,7 +257897,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (32 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (35 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257310,7 +257930,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (31 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (33 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257343,7 +257963,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (31 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (33 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257376,7 +257996,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257409,7 +258029,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257442,7 +258062,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257475,7 +258095,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257574,7 +258194,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257607,7 +258227,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257640,7 +258260,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257673,7 +258293,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257706,7 +258326,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257739,7 +258359,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (7 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257805,7 +258425,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257838,7 +258458,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (12 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257871,8 +258491,8 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (12 ms) -58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (832 ms total) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (13 ms) +58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1044 ms total) 58: 58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 @@ -257905,7 +258525,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (26 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (27 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -257936,7 +258556,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (26 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (28 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -257967,7 +258587,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (25 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (27 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -257998,7 +258618,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (25 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (28 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -258029,7 +258649,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -258060,7 +258680,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -258091,7 +258711,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -258122,7 +258742,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (8 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -258153,7 +258773,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -258184,7 +258804,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -258215,7 +258835,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (6 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -258246,8 +258866,8 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (6 ms) -58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (165 ms total) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (7 ms) +58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (180 ms total) 58: 58: [----------] 3 tests from GyrateTests/GyrateModuleTest 58: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -258255,20 +258875,20 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 -58: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (2 ms) +58: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (3 ms) 58: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 -58: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (2 ms) +58: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (3 ms) 58: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 -58: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (2 ms) -58: [----------] 3 tests from GyrateTests/GyrateModuleTest (8 ms total) +58: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (3 ms) +58: [----------] 3 tests from GyrateTests/GyrateModuleTest (9 ms total) 58: 58: [----------] 6 tests from HBondTests/HbondModuleTest 58: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -258277,21 +258897,21 @@ 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/0 (4 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/0 (5 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/1 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/1 (4 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/1 (5 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/2 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/2 (26 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/2 (37 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/3 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -258299,22 +258919,22 @@ 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 58: Merging hbonds with Acceptor and Donor swapped -58: [ OK ] HBondTests/HbondModuleTest.Works/3 (26 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/3 (66 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/4 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/4 (26 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/4 (63 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/5 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/5 (25 ms) -58: [----------] 6 tests from HBondTests/HbondModuleTest (129 ms total) +58: [ OK ] HBondTests/HbondModuleTest.Works/5 (65 ms) +58: [----------] 6 tests from HBondTests/HbondModuleTest (291 ms total) 58: 58: [----------] 4 tests from MoleculeTests/ScatteringModule 58: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -258339,7 +258959,7 @@ 58: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (4 ms) +58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (9 ms) 58: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 58: Last frame 0 time 0.000 @@ -258369,7 +258989,7 @@ 58: Acta Cryst. A 24 (1968) pp. 321 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (81 ms) +58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (149 ms) 58: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 58: Last frame 0 time 0.000 @@ -258392,7 +259012,7 @@ 58: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (3 ms) +58: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (4 ms) 58: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 58: Last frame 0 time 0.000 @@ -258422,16 +259042,16 @@ 58: Acta Cryst. A 24 (1968) pp. 321 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (19 ms) -58: [----------] 4 tests from MoleculeTests/ScatteringModule (110 ms total) +58: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (23 ms) +58: [----------] 4 tests from MoleculeTests/ScatteringModule (187 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 385 tests from 24 test suites ran. (4147 ms total) +58: [==========] 385 tests from 24 test suites ran. (5104 ms total) 58: [ PASSED ] 385 tests. 58: 58: YOU HAVE 1 DISABLED TEST 58: -58/91 Test #58: TrajectoryAnalysisUnitTests .................. Passed 4.43 sec +58/91 Test #58: TrajectoryAnalysisUnitTests .................. Passed 5.45 sec test 59 Start 59: EnergyAnalysisUnitTests @@ -258456,8 +259076,8 @@ 59: 59: 59: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -59: [ OK ] DhdlTest.ExtractDhdl (3 ms) -59: [----------] 1 test from DhdlTest (3 ms total) +59: [ OK ] DhdlTest.ExtractDhdl (4 ms) +59: [----------] 1 test from DhdlTest (4 ms total) 59: 59: [----------] 1 test from OriresTest 59: [ RUN ] OriresTest.ExtractOrires @@ -258469,7 +259089,7 @@ 59: Selecting all 7 orientation restraints 59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 59: [ OK ] OriresTest.ExtractOrires (3 ms) -59: [----------] 1 test from OriresTest (3 ms total) +59: [----------] 1 test from OriresTest (4 ms total) 59: 59: [----------] 5 tests from EnergyTest 59: [ RUN ] EnergyTest.ExtractEnergy @@ -258529,7 +259149,7 @@ 59: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 59: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 59: Pres. DC -268.49 3 8.52175 13.2804 (bar) -59: [ OK ] EnergyTest.ExtractEnergyByNumber (0 ms) +59: [ OK ] EnergyTest.ExtractEnergyByNumber (9 ms) 59: [ RUN ] EnergyTest.ExtractEnergyMixed 59: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 59: @@ -258559,7 +259179,7 @@ 59: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 59: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 59: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -59: [ OK ] EnergyTest.ExtractEnergyMixed (0 ms) +59: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) 59: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 59: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 59: @@ -258615,7 +259235,7 @@ 59: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 59: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 59: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -59: [----------] 5 tests from EnergyTest (3 ms total) +59: [----------] 5 tests from EnergyTest (12 ms total) 59: 59: [----------] 2 tests from ViscosityTest 59: [ RUN ] ViscosityTest.EinsteinViscosity @@ -258641,7 +259261,7 @@ 59: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 59: 59: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -59: [ OK ] ViscosityTest.EinsteinViscosity (89 ms) +59: [ OK ] ViscosityTest.EinsteinViscosity (64 ms) 59: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 59: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -258665,13 +259285,13 @@ 59: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 59: 59: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -59: [ OK ] ViscosityTest.EinsteinViscosityIntegral (64 ms) -59: [----------] 2 tests from ViscosityTest (154 ms total) +59: [ OK ] ViscosityTest.EinsteinViscosityIntegral (74 ms) +59: [----------] 2 tests from ViscosityTest (138 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 11 tests from 5 test suites ran. (164 ms total) +59: [==========] 11 tests from 5 test suites ran. (160 ms total) 59: [ PASSED ] 11 tests. -59/91 Test #59: EnergyAnalysisUnitTests ...................... Passed 0.44 sec +59/91 Test #59: EnergyAnalysisUnitTests ...................... Passed 0.48 sec test 60 Start 60: ToolUnitTests @@ -258711,7 +259331,7 @@ 60: 60: 60: There were 4 NOTEs -60: Setting the LD random seed to 531598047 +60: Setting the LD random seed to -1078251606 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -258739,7 +259359,7 @@ 60: comm-mode = Linear 60: nstcomm = 100 60: bd-fric = 0 -60: ld-seed = 531598047 +60: ld-seed = -1078251606 60: emtol = 10 60: emstep = 0.01 60: niter = 20 @@ -261866,7 +262486,7 @@ 60: 60: 60: There were 4 NOTEs -60: Setting the LD random seed to 2078160605 +60: Setting the LD random seed to -16930593 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -261937,7 +262557,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -60: Setting the LD random seed to 1340005853 +60: Setting the LD random seed to -552811049 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -261985,7 +262605,7 @@ 60: Run end step 200000 60: Run end time 200 ps 60: -60: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (103 ms) +60: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (122 ms) 60: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -262020,7 +262640,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -60: Setting the LD random seed to 1861808891 +60: Setting the LD random seed to -21239971 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -262050,7 +262670,7 @@ 60: Run end step 100000 60: Run end time 100 ps 60: -60: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (99 ms) +60: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (123 ms) 60: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -262086,7 +262706,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 60: Setting nsteps to 102 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -60: Setting the LD random seed to 1465802143 +60: Setting the LD random seed to 2013150707 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -262115,7 +262735,7 @@ 60: Run end step 102 60: Run end time 0.102 ps 60: -60: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (98 ms) +60: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (121 ms) 60: [ RUN ] ConvertTprTest.generateVelocitiesTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -262150,7 +262770,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -60: Setting the LD random seed to -68198549 +60: Setting the LD random seed to -1223115095 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -262162,8 +262782,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] ConvertTprTest.generateVelocitiesTest (102 ms) -60: [----------] 4 tests from ConvertTprTest (402 ms total) +60: [ OK ] ConvertTprTest.generateVelocitiesTest (123 ms) +60: [----------] 4 tests from ConvertTprTest (492 ms total) 60: 60: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -262351,7 +262971,7 @@ 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' 60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -60: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (3 ms total) +60: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (10 ms total) 60: 60: [----------] 30 tests from Works/TrjconvDumpTest 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -262456,7 +263076,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (2 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -262683,7 +263303,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 (1 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -262717,12 +263337,12 @@ 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -60: [----------] 30 tests from Works/TrjconvDumpTest (6 ms total) +60: [----------] 30 tests from Works/TrjconvDumpTest (18 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 62 tests from 7 test suites ran. (628 ms total) +60: [==========] 62 tests from 7 test suites ran. (888 ms total) 60: [ PASSED ] 62 tests. -60/91 Test #60: ToolUnitTests ................................ Passed 0.90 sec +60/91 Test #60: ToolUnitTests ................................ Passed 1.23 sec test 61 Start 61: FileIOTests @@ -262749,10 +263369,10 @@ 61: 61: [----------] 2 tests from FileMD5Test 61: [ RUN ] FileMD5Test.CanComputeMD5 -61: [ OK ] FileMD5Test.CanComputeMD5 (0 ms) +61: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 61: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 61: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -61: [----------] 2 tests from FileMD5Test (0 ms total) +61: [----------] 2 tests from FileMD5Test (1 ms total) 61: 61: [----------] 4 tests from FileTypeTest 61: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -263619,7 +264239,7 @@ 61: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 61: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 61: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -61: [----------] 360 tests from FileTypeMatch/FileTypeTest (0 ms total) +61: [----------] 360 tests from FileTypeMatch/FileTypeTest (1 ms total) 61: 61: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 61: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 @@ -263633,9 +264253,9 @@ 61: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 413 tests from 15 test suites ran. (4 ms total) +61: [==========] 413 tests from 15 test suites ran. (6 ms total) 61: [ PASSED ] 413 tests. -61/91 Test #61: FileIOTests .................................. Passed 0.28 sec +61/91 Test #61: FileIOTests .................................. Passed 0.38 sec test 62 Start 62: SelectionUnitTests @@ -263718,15 +264338,15 @@ 62: 62: [----------] 15 tests from NeighborhoodSearchTest 62: [ RUN ] NeighborhoodSearchTest.SimpleSearch -62: [ OK ] NeighborhoodSearchTest.SimpleSearch (8 ms) +62: [ OK ] NeighborhoodSearchTest.SimpleSearch (16 ms) 62: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -62: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (8 ms) +62: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (20 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchBox -62: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearchBox (5 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -62: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (9 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -62: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (10 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 62: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox @@ -263734,7 +264354,7 @@ 62: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 62: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -62: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (21 ms) +62: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (50 ms) 62: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 62: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 62: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -263747,7 +264367,7 @@ 62: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 62: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -62: [----------] 15 tests from NeighborhoodSearchTest (51 ms total) +62: [----------] 15 tests from NeighborhoodSearchTest (116 ms total) 62: 62: [----------] 13 tests from PositionCalculationTest 62: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -263757,7 +264377,7 @@ 62: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions 62: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) 62: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions -62: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms) +62: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (4 ms) 62: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions 62: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms) 62: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions @@ -263776,7 +264396,7 @@ 62: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 62: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 62: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -62: [----------] 13 tests from PositionCalculationTest (1 ms total) +62: [----------] 13 tests from PositionCalculationTest (5 ms total) 62: 62: [----------] 33 tests from SelectionCollectionTest 62: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -263818,7 +264438,7 @@ 62: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 62: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 (0 ms) 62: [ RUN ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo -62: [ OK ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo (0 ms) +62: [ OK ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo (8 ms) 62: [ RUN ] SelectionCollectionTest.RecoversFromMissingAtomTypes 62: [ OK ] SelectionCollectionTest.RecoversFromMissingAtomTypes (0 ms) 62: [ RUN ] SelectionCollectionTest.RecoversFromMissingPDBInfo @@ -263845,7 +264465,7 @@ 62: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 62: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 62: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -62: [----------] 33 tests from SelectionCollectionTest (7 ms total) +62: [----------] 33 tests from SelectionCollectionTest (13 ms total) 62: 62: [----------] 14 tests from SelectionCollectionInteractiveTest 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -263867,7 +264487,7 @@ 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus 62: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (0 ms) 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline -62: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) +62: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (4 ms) 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections 62: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine @@ -263876,7 +264496,7 @@ 62: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 62: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -62: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) +62: [----------] 14 tests from SelectionCollectionInteractiveTest (6 ms total) 62: 62: [----------] 70 tests from SelectionCollectionDataTest 62: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -264019,7 +264639,7 @@ 62: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 62: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 62: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) -62: [----------] 70 tests from SelectionCollectionDataTest (29 ms total) +62: [----------] 70 tests from SelectionCollectionDataTest (67 ms total) 62: 62: [----------] 17 tests from SelectionOptionTest 62: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -264056,7 +264676,7 @@ 62: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 62: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 62: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -62: [----------] 17 tests from SelectionOptionTest (1 ms total) +62: [----------] 17 tests from SelectionOptionTest (2 ms total) 62: 62: [----------] 9 tests from SelectionFileOptionTest 62: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -264080,9 +264700,9 @@ 62: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 201 tests from 11 test suites ran. (97 ms total) +62: [==========] 201 tests from 11 test suites ran. (216 ms total) 62: [ PASSED ] 201 tests. -62/91 Test #62: SelectionUnitTests ........................... Passed 0.37 sec +62/91 Test #62: SelectionUnitTests ........................... Passed 0.57 sec test 63 Start 63: MdrunOutputTests @@ -264093,8 +264713,8 @@ 63: [----------] Global test environment set-up. 63: [----------] 1 test from MdrunTest 63: [ RUN ] MdrunTest.WritesHelp -63: [ OK ] MdrunTest.WritesHelp (12 ms) -63: [----------] 1 test from MdrunTest (12 ms total) +63: [ OK ] MdrunTest.WritesHelp (24 ms) +63: [----------] 1 test from MdrunTest (24 ms total) 63: 63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 63: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -264127,7 +264747,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -1921591363 +63: Setting the LD random seed to -1144095233 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -264148,9 +264768,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 1.021 0.511 200.0 +63: Time: 0.037 0.018 199.5 63: (ns/day) (hour/ns) -63: Performance: 0.338 70.926 +63: Performance: 9.370 2.561 63: Reading frame 0 time 0.000 63: # Atoms 6 63: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -264165,7 +264785,7 @@ 63: Forces 0 63: Box 2 0.001 63: Checking file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (515 ms) +63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (62 ms) 63: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -264196,7 +264816,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to 2112880511 +63: Setting the LD random seed to -552338565 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -264217,9 +264837,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.980 0.490 200.0 +63: Time: 0.038 0.019 199.6 63: (ns/day) (hour/ns) -63: Performance: 0.352 68.093 +63: Performance: 9.008 2.664 63: Reading frame 0 time 0.000 63: # Atoms 6 63: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -264234,7 +264854,7 @@ 63: Forces 0 63: Box 2 0.001 63: Checking file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (493 ms) +63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (22 ms) 63: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -264265,7 +264885,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -8459267 +63: Setting the LD random seed to -1145053986 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -264286,9 +264906,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.834 0.417 200.0 +63: Time: 0.022 0.011 199.4 63: (ns/day) (hour/ns) -63: Performance: 0.414 57.904 +63: Performance: 15.712 1.528 63: Reading frame 0 time 0.000 63: # Atoms 3 63: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -264303,8 +264923,8 @@ 63: Forces 0 63: Box 2 0.001 63: Checking file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (420 ms) -63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (1429 ms total) +63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (37 ms) +63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (123 ms total) 63: 63: [----------] 2 tests from Argon12/OutputFiles 63: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -264356,10 +264976,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.871 0.436 200.0 +63: Time: 0.024 0.012 199.4 63: (ns/day) (hour/ns) -63: Performance: 3.372 7.117 -63: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (438 ms) +63: Performance: 119.660 0.201 +63: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (44 ms) 63: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -264409,11 +265029,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 1.103 0.552 200.0 +63: Time: 0.055 0.027 199.8 63: (ns/day) (hour/ns) -63: Performance: 2.663 9.011 -63: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (554 ms) -63: [----------] 2 tests from Argon12/OutputFiles (993 ms total) +63: Performance: 53.778 0.446 +63: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (36 ms) +63: [----------] 2 tests from Argon12/OutputFiles (81 ms total) 63: 63: [----------] 3 tests from MdrunCanWrite/Trajectories 63: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -264440,7 +265060,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 6 steps, 0.0 ps. -63: Setting the LD random seed to -304352673 +63: Setting the LD random seed to 1069546075 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -264461,10 +265081,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.650 0.325 200.0 +63: Time: 0.039 0.020 199.5 63: (ns/day) (hour/ns) -63: Performance: 1.861 12.896 -63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (329 ms) +63: Performance: 30.990 0.774 +63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (29 ms) 63: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 63: Number of degrees of freedom in T-Coupling group System is 12.00 63: @@ -264489,7 +265109,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 6 steps, 0.0 ps. -63: Setting the LD random seed to -540289179 +63: Setting the LD random seed to -950160073 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -264510,10 +265130,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.628 0.314 200.0 +63: Time: 0.100 0.050 199.8 63: (ns/day) (hour/ns) -63: Performance: 1.927 12.455 -63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (317 ms) +63: Performance: 12.034 1.994 +63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (59 ms) 63: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 63: Number of degrees of freedom in T-Coupling group System is 12.00 63: @@ -264538,7 +265158,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 6 steps, 0.0 ps. -63: Setting the LD random seed to 2121128285 +63: Setting the LD random seed to -541361753 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -264559,11 +265179,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.613 0.306 200.0 +63: Time: 0.024 0.012 199.2 63: (ns/day) (hour/ns) -63: Performance: 1.974 12.158 -63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (310 ms) -63: [----------] 3 tests from MdrunCanWrite/Trajectories (957 ms total) +63: Performance: 49.893 0.481 +63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (47 ms) +63: [----------] 3 tests from MdrunCanWrite/Trajectories (136 ms total) 63: 63: [----------] 3 tests from MdrunCanWrite/NptTrajectories 63: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -264590,7 +265210,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -1327193 +63: Setting the LD random seed to -676532353 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -264611,10 +265231,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.967 0.484 200.0 +63: Time: 0.023 0.011 199.5 63: (ns/day) (hour/ns) -63: Performance: 0.536 44.790 -63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (487 ms) +63: Performance: 22.640 1.060 +63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (31 ms) 63: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 63: 63: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -264647,7 +265267,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -1211107363 +63: Setting the LD random seed to 1320099823 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -264667,11 +265287,14 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 13 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.754 0.377 200.0 +63: Time: 0.488 0.244 200.0 63: (ns/day) (hour/ns) -63: Performance: 0.688 34.893 -63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (381 ms) +63: Performance: 1.061 22.615 +63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (339 ms) 63: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 63: Number of degrees of freedom in T-Coupling group System is 12.00 63: @@ -264696,7 +265319,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to 1337981949 +63: Setting the LD random seed to 1572793279 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -264717,16 +265340,16 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.594 0.297 200.0 +63: Time: 0.031 0.016 199.1 63: (ns/day) (hour/ns) -63: Performance: 0.872 27.518 -63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (301 ms) -63: [----------] 3 tests from MdrunCanWrite/NptTrajectories (1171 ms total) +63: Performance: 16.433 1.460 +63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (24 ms) +63: [----------] 3 tests from MdrunCanWrite/NptTrajectories (395 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 12 tests from 5 test suites ran. (4623 ms total) +63: [==========] 12 tests from 5 test suites ran. (867 ms total) 63: [ PASSED ] 12 tests. -63/91 Test #63: MdrunOutputTests ............................. Passed 4.90 sec +63/91 Test #63: MdrunOutputTests ............................. Passed 1.23 sec test 64 Start 64: MdrunModulesTests @@ -264764,14 +265387,14 @@ 64: Maximum force = 4.5099883e+03 on atom 3 64: Norm of force = 1.6816849e+03 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -686301186 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1600909118 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (4 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (8 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 64: Number of degrees of freedom in T-Coupling group rest is 33.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -264800,14 +265423,14 @@ 64: Maximum force = 7.3954834e+03 on atom 2 64: Norm of force = 2.7825089e+03 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -285246610 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -27657731 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (2 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (7 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (0 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix @@ -264840,14 +265463,14 @@ 64: Maximum force = 7.4724790e+03 on atom 2 64: Norm of force = 2.7758003e+03 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -153174663 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -826818689 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (2 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (8 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (0 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix @@ -264878,14 +265501,14 @@ 64: Maximum force = 4.5099883e+03 on atom 3 64: Norm of force = 1.6816849e+03 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2067381759 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 533724143 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (2 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (7 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 64: Number of degrees of freedom in T-Coupling group rest is 33.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -264914,14 +265537,14 @@ 64: Maximum force = 6.7827656e+03 on atom 2 64: Norm of force = 1.9608866e+03 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -41161 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -571047938 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (2 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (8 ms) 64: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 64: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (0 ms) 64: [ RUN ] DensityFittingTest.CheckpointWorks @@ -264951,7 +265574,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'Argon' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to -743048375 +64: Setting the LD random seed to -1351680129 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: @@ -264970,9 +265593,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.779 0.390 200.0 +64: Time: 0.023 0.011 199.5 64: (ns/day) (hour/ns) -64: Performance: 0.665 36.091 +64: Performance: 22.580 1.063 64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps @@ -264991,13 +265614,16 @@ 64: 64: Writing final coordinates. 64: +64: NOTE: 18 % of the run time was spent in pair search, +64: you might want to increase nstlist (this has no effect on accuracy) +64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.820 0.410 200.0 +64: Time: 0.408 0.204 200.0 64: (ns/day) (hour/ns) -64: Performance: 1.053 22.790 +64: Performance: 2.118 11.334 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (805 ms) -64: [----------] 9 tests from DensityFittingTest (821 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (254 ms) +64: [----------] 9 tests from DensityFittingTest (296 ms total) 64: 64: [----------] 4 tests from MimicTest 64: [ RUN ] MimicTest.OneQuantumMol @@ -265038,15 +265664,15 @@ 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 20 % of the run time was spent in pair search, +64: NOTE: 25 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 185.8 +64: Time: 0.000 0.000 186.3 64: (ns/day) (hour/ns) -64: Performance: 629.146 0.038 +64: Performance: 476.826 0.050 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -17834119 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -9637893 64: 64: Generated 10 of the 10 non-bonded parameter combinations 64: @@ -265055,7 +265681,7 @@ 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MimicTest.OneQuantumMol (3 ms) +64: [ OK ] MimicTest.OneQuantumMol (9 ms) 64: [ RUN ] MimicTest.AllQuantumMol 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -265094,15 +265720,15 @@ 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 12 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 184.0 +64: Time: 0.000 0.000 187.7 64: (ns/day) (hour/ns) -64: Performance: 827.370 0.029 +64: Performance: 348.450 0.069 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -537921089 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -578822562 64: 64: Generated 10 of the 10 non-bonded parameter combinations 64: @@ -265111,7 +265737,7 @@ 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MimicTest.AllQuantumMol (2 ms) +64: [ OK ] MimicTest.AllQuantumMol (14 ms) 64: [ RUN ] MimicTest.TwoQuantumMol 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -265150,15 +265776,15 @@ 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 10 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 184.1 +64: Time: 0.000 0.000 188.3 64: (ns/day) (hour/ns) -64: Performance: 848.684 0.028 +64: Performance: 358.800 0.067 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -550581065 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1578080191 64: 64: Generated 10 of the 10 non-bonded parameter combinations 64: @@ -265167,7 +265793,7 @@ 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MimicTest.TwoQuantumMol (2 ms) +64: [ OK ] MimicTest.TwoQuantumMol (9 ms) 64: [ RUN ] MimicTest.BondCuts 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -265206,15 +265832,15 @@ 64: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 12 % of the run time was spent in pair search, +64: NOTE: 11 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.000 0.000 187.2 +64: Time: 0.001 0.000 193.2 64: (ns/day) (hour/ns) -64: Performance: 464.005 0.052 +64: Performance: 207.672 0.116 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -349702274 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2137519800 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -265231,8 +265857,8 @@ 64: Note that mdrun will redetermine rlist based on the actual pair-list setup 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MimicTest.BondCuts (6 ms) -64: [----------] 4 tests from MimicTest (14 ms total) +64: [ OK ] MimicTest.BondCuts (10 ms) +64: [----------] 4 tests from MimicTest (45 ms total) 64: 64: [----------] 2 tests from WithIntegrator/ImdTest 64: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -265271,11 +265897,11 @@ 64: IMD: Pulling from IMD remote is enabled (-imdpull). 64: IMD: Setting port for connection requests to 0. 64: IMD: Setting up incoming socket. -64: IMD: Listening for IMD connection on port 38631. +64: IMD: Listening for IMD connection on port 43037. 64: IMD: -imdwait not set, starting simulation. 64: starting mdrun 'Glycine' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to -141757447 +64: Setting the LD random seed to -88082437 64: 64: Generated 20503 of the 20503 non-bonded parameter combinations 64: @@ -265296,10 +265922,10 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.867 0.434 200.0 +64: Time: 0.034 0.017 199.4 64: (ns/day) (hour/ns) -64: Performance: 1.196 20.069 -64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (471 ms) +64: Performance: 30.252 0.793 +64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (116 ms) 64: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -265333,7 +265959,7 @@ 64: IMD: Pulling from IMD remote is enabled (-imdpull). 64: IMD: Setting port for connection requests to 0. 64: IMD: Setting up incoming socket. -64: IMD: Listening for IMD connection on port 40805. +64: IMD: Listening for IMD connection on port 54081. 64: IMD: -imdwait not set, starting simulation. 64: 64: Steepest Descents: @@ -265349,7 +265975,7 @@ 64: Potential Energy = 1.1977064e+03 64: Maximum force = 1.7794877e+04 on atom 9 64: Norm of force = 7.8732901e+03 -64: Setting the LD random seed to 1602223797 +64: Setting the LD random seed to -1494220833 64: 64: Generated 20503 of the 20503 non-bonded parameter combinations 64: @@ -265358,13 +265984,13 @@ 64: Excluding 3 bonded neighbours molecule type 'Glycine' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (102 ms) -64: [----------] 2 tests from WithIntegrator/ImdTest (573 ms total) +64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (67 ms) +64: [----------] 2 tests from WithIntegrator/ImdTest (183 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 15 tests from 3 test suites ran. (1457 ms total) +64: [==========] 15 tests from 3 test suites ran. (595 ms total) 64: [ PASSED ] 15 tests. -64/91 Test #64: MdrunModulesTests ............................ Passed 1.73 sec +64/91 Test #64: MdrunModulesTests ............................ Passed 0.92 sec test 65 Start 65: MdrunIOTests @@ -265395,7 +266021,7 @@ 65: 65: 65: There were 3 NOTEs -65: Setting the LD random seed to -752877858 +65: Setting the LD random seed to -839934978 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -265440,7 +266066,7 @@ 65: 65: 65: There were 3 NOTEs -65: Setting the LD random seed to 904316287 +65: Setting the LD random seed to -37652 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -265457,7 +266083,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) +65: [ OK ] GromppTest.SimulatedAnnealingWorks (6 ms) 65: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -265491,7 +266117,7 @@ 65: 65: 65: There were 3 NOTEs -65: Setting the LD random seed to -542167050 +65: Setting the LD random seed to -4473879 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -265508,7 +266134,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (1 ms) +65: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) 65: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError 65: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (0 ms) 65: [ RUN ] GromppTest.HandlesMaxwarn @@ -265534,7 +266160,7 @@ 65: There were 2 NOTEs 65: 65: There was 1 WARNING -65: Setting the LD random seed to -2100737 +65: Setting the LD random seed to -1884302489 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -265551,7 +266177,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.HandlesMaxwarn (1 ms) +65: [ OK ] GromppTest.HandlesMaxwarn (6 ms) 65: [ RUN ] GromppTest.MaxwarnShouldBePositive 65: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 65: [ RUN ] GromppTest.ValidTransformationCoord @@ -265582,7 +266208,7 @@ 65: 2 3 2 0.613 nm 0.000 nm 65: 65: There were 3 NOTEs -65: Setting the LD random seed to 1426848511 +65: Setting the LD random seed to -463499473 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -265599,7 +266225,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.ValidTransformationCoord (2 ms) +65: [ OK ] GromppTest.ValidTransformationCoord (6 ms) 65: [ RUN ] GromppTest.InvalidTransformationCoord 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -265625,7 +266251,7 @@ 65: 1 3 5 65: 2 3 2 0.613 nm 0.000 nm 65: 1 3 5 -65: 2 3 2 Setting the LD random seed to -704905313 +65: 2 3 2 Setting the LD random seed to -1342251541 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -265643,7 +266269,7 @@ 65: [ OK ] GromppTest.InvalidTransformationCoord (2 ms) 65: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic 65: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (0 ms) -65: [----------] 9 tests from GromppTest (13 ms total) +65: [----------] 9 tests from GromppTest (27 ms total) 65: 65: [----------] 6 tests from MdrunTerminationTest 65: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -265671,7 +266297,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -12796947 +65: Setting the LD random seed to 2128017388 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -265691,10 +266317,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 21 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.552 0.276 200.0 +65: Time: 0.336 0.168 200.0 65: (ns/day) (hour/ns) -65: Performance: 0.940 25.538 +65: Performance: 1.543 15.558 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Setting nsteps to 4 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -265732,10 +266361,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.215 0.107 199.9 +65: Time: 0.028 0.014 199.5 65: (ns/day) (hour/ns) -65: Performance: 2.412 9.948 -65: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (451 ms) +65: Performance: 18.238 1.316 +65: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (276 ms) 65: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -265763,7 +266392,7 @@ 65: 100 steps, 0.1 ps. 65: 65: Step 26: Run time exceeded 0.000 hours, will terminate the run within 200 steps -65: Setting the LD random seed to -1245909389 +65: Setting the LD random seed to -545655697 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -265784,9 +266413,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.556 0.278 200.0 +65: Time: 0.049 0.025 199.6 65: (ns/day) (hour/ns) -65: Performance: 31.395 0.764 +65: Performance: 355.217 0.068 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Setting nsteps to 102 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -265824,10 +266453,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.217 0.109 199.9 +65: Time: 0.037 0.019 199.5 65: (ns/day) (hour/ns) -65: Performance: 2.386 10.059 -65: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (459 ms) +65: Performance: 13.965 1.719 +65: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (49 ms) 65: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -265853,7 +266482,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -838861345 +65: Setting the LD random seed to -572002363 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -265874,9 +266503,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.607 0.304 200.0 +65: Time: 0.030 0.015 199.6 65: (ns/day) (hour/ns) -65: Performance: 0.854 28.104 +65: Performance: 17.355 1.383 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Setting nsteps to 4 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -265914,9 +266543,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.711 0.355 200.0 +65: Time: 0.038 0.019 199.8 65: (ns/day) (hour/ns) -65: Performance: 0.729 32.908 +65: Performance: 13.479 1.781 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Setting nsteps to 6 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -265954,9 +266583,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.726 0.363 200.0 +65: Time: 0.014 0.007 199.6 65: (ns/day) (hour/ns) -65: Performance: 0.714 33.625 +65: Performance: 38.252 0.627 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Setting nsteps to 8 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -265994,9 +266623,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.700 0.350 200.0 +65: Time: 0.015 0.008 199.4 65: (ns/day) (hour/ns) -65: Performance: 0.740 32.416 +65: Performance: 34.263 0.700 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 @@ -266012,14 +266641,14 @@ 65: starting mdrun 'spc2' 65: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 65: -65: NOTE: 26 % of the run time was spent in pair search, +65: NOTE: 25 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.000 0.000 172.7 +65: Time: 0.000 0.000 174.4 65: (ns/day) (hour/ns) -65: Performance: 761.319 0.032 -65: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (1387 ms) +65: Performance: 510.405 0.047 +65: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (135 ms) 65: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -266045,7 +266674,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -4816937 +65: Setting the LD random seed to -8913027 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -266066,9 +266695,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.794 0.397 200.0 +65: Time: 0.028 0.014 199.6 65: (ns/day) (hour/ns) -65: Performance: 0.653 36.772 +65: Performance: 18.388 1.305 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Setting nsteps to 4 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -266105,11 +266734,14 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 52 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.524 0.262 200.0 +65: Time: 0.092 0.046 199.8 65: (ns/day) (hour/ns) -65: Performance: 1.648 14.566 -65: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (723 ms) +65: Performance: 9.363 2.563 +65: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (67 ms) 65: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -266135,7 +266767,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -1074008873 +65: Setting the LD random seed to -4491538 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -266156,9 +266788,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.518 0.259 199.9 +65: Time: 0.023 0.012 199.4 65: (ns/day) (hour/ns) -65: Performance: 1.000 23.993 +65: Performance: 22.158 1.083 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Setting nsteps to 4 65: Input file: @@ -266178,7 +266810,7 @@ 65: Run end step 4 65: Run end time 0.004 ps 65: -65: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (356 ms) +65: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (32 ms) 65: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -266204,7 +266836,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -1346377225 +65: Setting the LD random seed to 1205600254 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -266225,9 +266857,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.602 0.301 200.0 +65: Time: 0.013 0.006 199.2 65: (ns/day) (hour/ns) -65: Performance: 0.861 27.864 +65: Performance: 40.578 0.591 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Setting nsteps to 4 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -266265,11 +266897,11 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.768 0.384 200.0 +65: Time: 0.049 0.025 199.7 65: (ns/day) (hour/ns) -65: Performance: 0.675 35.563 -65: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (693 ms) -65: [----------] 6 tests from MdrunTerminationTest (4072 ms total) +65: Performance: 10.542 2.277 +65: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (36 ms) +65: [----------] 6 tests from MdrunTerminationTest (604 ms total) 65: 65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 65: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -266331,13 +266963,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.599 0.800 200.0 +65: Time: 0.032 0.016 199.6 65: (ns/day) (hour/ns) -65: Performance: 1.837 13.068 +65: Performance: 91.148 0.263 65: trr version: GMX_trn_file (single precision) 65: 65: -65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (803 ms) +65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (25 ms) 65: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -266396,14 +267028,17 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 44 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.093 0.546 200.0 +65: Time: 0.109 0.055 199.9 65: (ns/day) (hour/ns) -65: Performance: 2.688 8.929 +65: Performance: 26.851 0.894 65: 65: -65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (550 ms) -65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (1354 ms total) +65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (66 ms) +65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (92 ms total) 65: 65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -266485,10 +267120,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 38 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.625 0.312 200.0 +65: Time: 0.192 0.096 199.9 65: (ns/day) (hour/ns) -65: Performance: 4.701 5.105 +65: Performance: 15.301 1.569 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -266506,9 +267144,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.003 0.502 200.0 +65: Time: 0.033 0.016 199.4 65: (ns/day) (hour/ns) -65: Performance: 1.550 15.479 +65: Performance: 47.349 0.507 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -266526,13 +267164,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.812 0.406 200.0 +65: Time: 0.033 0.016 199.6 65: (ns/day) (hour/ns) -65: Performance: 1.915 12.532 +65: Performance: 47.152 0.509 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (1404 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (208 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -266613,9 +267251,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.210 0.605 200.0 +65: Time: 0.032 0.016 199.4 65: (ns/day) (hour/ns) -65: Performance: 2.427 9.890 +65: Performance: 92.350 0.260 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -266633,9 +267271,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.011 0.506 200.0 +65: Time: 0.021 0.010 199.3 65: (ns/day) (hour/ns) -65: Performance: 1.538 15.604 +65: Performance: 74.140 0.324 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -266653,13 +267291,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.966 0.483 200.0 +65: Time: 0.019 0.010 199.1 65: (ns/day) (hour/ns) -65: Performance: 1.610 14.909 +65: Performance: 80.431 0.298 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (1638 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (62 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -266740,9 +267378,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.010 0.505 200.0 +65: Time: 0.095 0.048 199.9 65: (ns/day) (hour/ns) -65: Performance: 2.908 8.253 +65: Performance: 30.831 0.778 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -266759,10 +267397,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 34 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.194 0.597 200.0 +65: Time: 0.070 0.035 199.6 65: (ns/day) (hour/ns) -65: Performance: 1.302 18.428 +65: Performance: 22.028 1.090 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -266780,13 +267421,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.267 0.634 200.0 +65: Time: 0.028 0.014 199.6 65: (ns/day) (hour/ns) -65: Performance: 1.227 19.559 +65: Performance: 56.085 0.428 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (1805 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (149 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -266867,9 +267508,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.127 0.564 200.0 +65: Time: 0.025 0.013 199.4 65: (ns/day) (hour/ns) -65: Performance: 2.606 9.209 +65: Performance: 116.543 0.206 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -266886,10 +267527,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 15 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.021 0.510 200.0 +65: Time: 0.053 0.026 199.8 65: (ns/day) (hour/ns) -65: Performance: 1.524 15.752 +65: Performance: 29.468 0.814 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -266907,13 +267551,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.861 0.431 200.0 +65: Time: 0.032 0.016 199.7 65: (ns/day) (hour/ns) -65: Performance: 1.805 13.295 +65: Performance: 48.548 0.494 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (1613 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (81 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -266983,9 +267627,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.768 0.384 200.0 +65: Time: 0.034 0.017 199.7 65: (ns/day) (hour/ns) -65: Performance: 3.824 6.276 +65: Performance: 85.610 0.280 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -267002,9 +267646,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.846 0.423 200.0 +65: Time: 0.034 0.017 199.7 65: (ns/day) (hour/ns) -65: Performance: 1.839 13.051 +65: Performance: 45.573 0.527 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -267021,13 +267665,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.785 0.392 200.0 +65: Time: 0.056 0.028 199.7 65: (ns/day) (hour/ns) -65: Performance: 1.981 12.112 +65: Performance: 27.873 0.861 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (1394 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (89 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -267099,9 +267743,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.898 0.449 200.0 +65: Time: 0.022 0.011 199.5 65: (ns/day) (hour/ns) -65: Performance: 3.271 7.338 +65: Performance: 130.347 0.184 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -267120,9 +267764,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.987 0.493 200.0 +65: Time: 0.030 0.015 199.5 65: (ns/day) (hour/ns) -65: Performance: 1.576 15.226 +65: Performance: 51.471 0.466 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -267141,13 +267785,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.209 0.605 200.0 +65: Time: 0.020 0.010 199.5 65: (ns/day) (hour/ns) -65: Performance: 1.286 18.664 +65: Performance: 79.261 0.303 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (1567 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (59 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -267217,9 +267861,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.802 0.401 200.0 +65: Time: 0.024 0.012 199.6 65: (ns/day) (hour/ns) -65: Performance: 3.663 6.552 +65: Performance: 121.549 0.197 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -267236,9 +267880,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.970 0.485 200.0 +65: Time: 0.031 0.015 199.7 65: (ns/day) (hour/ns) -65: Performance: 1.603 14.972 +65: Performance: 50.182 0.478 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -267255,13 +267899,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.122 0.561 200.0 +65: Time: 0.020 0.010 199.0 65: (ns/day) (hour/ns) -65: Performance: 1.386 17.310 +65: Performance: 76.991 0.312 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (1548 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (68 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -267333,9 +267977,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.765 0.383 200.0 +65: Time: 0.020 0.010 199.5 65: (ns/day) (hour/ns) -65: Performance: 3.839 6.252 +65: Performance: 149.827 0.160 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -267354,9 +267998,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.123 0.561 200.0 +65: Time: 0.018 0.009 199.5 65: (ns/day) (hour/ns) -65: Performance: 1.385 17.325 +65: Performance: 86.574 0.277 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -267375,13 +268019,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.217 0.608 200.0 +65: Time: 0.021 0.010 199.5 65: (ns/day) (hour/ns) -65: Performance: 1.278 18.779 +65: Performance: 74.872 0.321 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (1661 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (70 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -267482,9 +268126,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.403 0.701 200.0 +65: Time: 0.036 0.018 199.7 65: (ns/day) (hour/ns) -65: Performance: 2.094 11.462 +65: Performance: 80.621 0.298 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -267502,9 +268146,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.716 0.358 200.0 +65: Time: 0.025 0.013 199.2 65: (ns/day) (hour/ns) -65: Performance: 2.171 11.056 +65: Performance: 61.941 0.387 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -267522,13 +268166,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.127 0.563 200.0 +65: Time: 0.022 0.011 199.5 65: (ns/day) (hour/ns) -65: Performance: 1.380 17.389 +65: Performance: 69.543 0.345 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (1796 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (73 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -267629,9 +268273,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.114 0.557 200.0 +65: Time: 0.040 0.020 199.6 65: (ns/day) (hour/ns) -65: Performance: 2.636 9.105 +65: Performance: 73.257 0.328 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -267649,9 +268293,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.437 0.219 200.0 +65: Time: 0.031 0.016 199.6 65: (ns/day) (hour/ns) -65: Performance: 3.555 6.752 +65: Performance: 49.738 0.483 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -267669,13 +268313,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.941 0.470 200.0 +65: Time: 0.035 0.018 199.4 65: (ns/day) (hour/ns) -65: Performance: 1.653 14.516 +65: Performance: 43.788 0.548 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (1341 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (115 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -267776,9 +268420,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.211 0.606 200.0 +65: Time: 0.032 0.016 199.5 65: (ns/day) (hour/ns) -65: Performance: 2.425 9.898 +65: Performance: 92.191 0.260 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -267796,9 +268440,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.168 0.584 200.0 +65: Time: 0.037 0.018 199.7 65: (ns/day) (hour/ns) -65: Performance: 1.331 18.028 +65: Performance: 42.151 0.569 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -267816,13 +268460,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.391 0.196 199.9 +65: Time: 0.029 0.014 199.6 65: (ns/day) (hour/ns) -65: Performance: 3.972 6.043 +65: Performance: 54.298 0.442 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (1412 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (88 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -267923,9 +268567,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.046 0.023 199.6 +65: Time: 0.160 0.080 199.9 65: (ns/day) (hour/ns) -65: Performance: 63.706 0.377 +65: Performance: 18.352 1.308 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -267942,10 +268586,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 27 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.056 0.028 199.6 +65: Time: 0.062 0.031 199.8 65: (ns/day) (hour/ns) -65: Performance: 27.559 0.871 +65: Performance: 24.872 0.965 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -267963,13 +268610,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.038 0.019 199.6 +65: Time: 0.031 0.016 199.2 65: (ns/day) (hour/ns) -65: Performance: 40.844 0.588 +65: Performance: 50.086 0.479 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (80 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (188 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -268057,9 +268704,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.038 0.019 199.7 +65: Time: 0.039 0.020 199.7 65: (ns/day) (hour/ns) -65: Performance: 76.410 0.314 +65: Performance: 74.292 0.323 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -268076,9 +268723,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.066 0.033 199.7 +65: Time: 0.093 0.047 199.7 65: (ns/day) (hour/ns) -65: Performance: 23.610 1.017 +65: Performance: 16.677 1.439 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -268095,13 +268742,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.062 0.031 199.8 +65: Time: 0.036 0.018 199.6 65: (ns/day) (hour/ns) -65: Performance: 24.973 0.961 +65: Performance: 42.796 0.561 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (92 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (95 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -268190,10 +268837,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 15 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.078 0.039 199.8 +65: Time: 0.483 0.241 200.0 65: (ns/day) (hour/ns) -65: Performance: 37.519 0.640 +65: Performance: 6.082 3.946 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -268212,9 +268862,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.061 0.030 199.7 +65: Time: 0.041 0.021 199.7 65: (ns/day) (hour/ns) -65: Performance: 25.608 0.937 +65: Performance: 37.674 0.637 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -268232,14 +268882,17 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 23 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.072 0.036 199.8 +65: Time: 0.312 0.156 199.9 65: (ns/day) (hour/ns) -65: Performance: 21.675 1.107 +65: Performance: 4.983 4.817 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (128 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (535 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -268327,9 +268980,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.061 0.031 199.8 +65: Time: 0.039 0.020 199.7 65: (ns/day) (hour/ns) -65: Performance: 47.952 0.500 +65: Performance: 74.313 0.323 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -268346,9 +268999,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.053 0.027 199.7 +65: Time: 0.021 0.011 199.5 65: (ns/day) (hour/ns) -65: Performance: 29.036 0.827 +65: Performance: 73.320 0.327 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -268364,14 +269017,17 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 48 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.086 0.043 199.8 +65: Time: 0.151 0.076 199.9 65: (ns/day) (hour/ns) -65: Performance: 18.086 1.327 +65: Performance: 10.294 2.331 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (115 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (159 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -268461,9 +269117,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.070 0.035 199.8 +65: Time: 0.056 0.028 199.7 65: (ns/day) (hour/ns) -65: Performance: 41.724 0.575 +65: Performance: 52.536 0.457 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -268482,9 +269138,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.065 0.033 199.8 +65: Time: 0.029 0.015 199.6 65: (ns/day) (hour/ns) -65: Performance: 23.916 1.004 +65: Performance: 53.268 0.451 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -268503,13 +269159,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.070 0.035 199.8 +65: Time: 0.053 0.026 199.7 65: (ns/day) (hour/ns) -65: Performance: 22.102 1.086 +65: Performance: 29.487 0.814 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (113 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (100 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -268656,9 +269312,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.786 0.393 200.0 +65: Time: 0.034 0.017 199.5 65: (ns/day) (hour/ns) -65: Performance: 3.737 6.422 +65: Performance: 85.430 0.281 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -268678,9 +269334,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.032 0.016 199.3 +65: Time: 0.066 0.033 199.6 65: (ns/day) (hour/ns) -65: Performance: 47.920 0.501 +65: Performance: 23.396 1.026 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -268700,13 +269356,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.045 0.023 199.4 +65: Time: 0.093 0.046 199.7 65: (ns/day) (hour/ns) -65: Performance: 34.378 0.698 +65: Performance: 16.779 1.430 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (452 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (120 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -268853,9 +269509,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.035 0.018 199.4 +65: Time: 0.034 0.017 199.3 65: (ns/day) (hour/ns) -65: Performance: 83.633 0.287 +65: Performance: 87.317 0.275 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -268877,7 +269533,7 @@ 65: Core t (s) Wall t (s) (%) 65: Time: 0.036 0.018 199.4 65: (ns/day) (hour/ns) -65: Performance: 42.979 0.558 +65: Performance: 43.206 0.555 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -268897,13 +269553,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.163 0.082 199.9 +65: Time: 0.027 0.014 199.5 65: (ns/day) (hour/ns) -65: Performance: 9.532 2.518 +65: Performance: 56.774 0.423 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (141 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (119 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -269050,9 +269706,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.132 0.066 199.8 +65: Time: 0.312 0.156 199.9 65: (ns/day) (hour/ns) -65: Performance: 22.158 1.083 +65: Performance: 9.415 2.549 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -269072,9 +269728,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.062 0.031 199.7 +65: Time: 0.085 0.042 199.7 65: (ns/day) (hour/ns) -65: Performance: 25.164 0.954 +65: Performance: 18.321 1.310 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -269094,13 +269750,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.068 0.034 199.6 +65: Time: 0.034 0.017 199.2 65: (ns/day) (hour/ns) -65: Performance: 22.869 1.049 +65: Performance: 45.756 0.525 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (162 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (351 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -269247,9 +269903,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.075 0.037 199.7 +65: Time: 0.039 0.019 199.3 65: (ns/day) (hour/ns) -65: Performance: 39.260 0.611 +65: Performance: 75.718 0.317 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -269269,9 +269925,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.060 0.030 199.7 +65: Time: 0.068 0.034 199.6 65: (ns/day) (hour/ns) -65: Performance: 25.697 0.934 +65: Performance: 22.919 1.047 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -269291,13 +269947,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.074 0.037 199.7 +65: Time: 0.036 0.018 199.4 65: (ns/day) (hour/ns) -65: Performance: 21.101 1.137 +65: Performance: 42.854 0.560 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (132 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (116 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -269431,9 +270087,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.068 0.034 199.7 +65: Time: 0.097 0.048 199.7 65: (ns/day) (hour/ns) -65: Performance: 42.985 0.558 +65: Performance: 30.369 0.790 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -269452,9 +270108,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.064 0.032 199.7 +65: Time: 0.033 0.017 199.6 65: (ns/day) (hour/ns) -65: Performance: 24.205 0.992 +65: Performance: 46.447 0.517 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -269473,13 +270129,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.076 0.038 199.8 +65: Time: 0.026 0.013 199.5 65: (ns/day) (hour/ns) -65: Performance: 20.488 1.171 +65: Performance: 59.897 0.401 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (149 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (175 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -269615,9 +270271,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.072 0.036 199.8 +65: Time: 0.034 0.017 199.6 65: (ns/day) (hour/ns) -65: Performance: 40.559 0.592 +65: Performance: 87.257 0.275 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -269637,10 +270293,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 58 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.059 0.030 199.7 +65: Time: 0.137 0.069 199.9 65: (ns/day) (hour/ns) -65: Performance: 26.279 0.913 +65: Performance: 11.342 2.116 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -269661,13 +270320,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.073 0.036 199.7 +65: Time: 0.037 0.019 199.3 65: (ns/day) (hour/ns) -65: Performance: 21.332 1.125 +65: Performance: 41.658 0.576 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (203 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (519 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -269801,9 +270460,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.066 0.033 199.8 +65: Time: 0.127 0.064 199.7 65: (ns/day) (hour/ns) -65: Performance: 44.403 0.541 +65: Performance: 23.070 1.040 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -269822,9 +270481,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.059 0.029 199.7 +65: Time: 0.088 0.044 199.8 65: (ns/day) (hour/ns) -65: Performance: 26.482 0.906 +65: Performance: 17.699 1.356 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -269843,13 +270502,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.046 0.023 199.7 +65: Time: 0.049 0.024 199.6 65: (ns/day) (hour/ns) -65: Performance: 33.857 0.709 +65: Performance: 31.979 0.750 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (125 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (196 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -269985,9 +270644,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.042 0.021 199.7 +65: Time: 0.043 0.022 199.6 65: (ns/day) (hour/ns) -65: Performance: 69.160 0.347 +65: Performance: 68.213 0.352 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -270008,9 +270667,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.065 0.033 199.8 +65: Time: 0.079 0.039 199.7 65: (ns/day) (hour/ns) -65: Performance: 23.857 1.006 +65: Performance: 19.691 1.219 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -270031,14 +270690,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.061 0.030 199.8 +65: Time: 0.047 0.024 199.6 65: (ns/day) (hour/ns) -65: Performance: 25.578 0.938 +65: Performance: 32.996 0.727 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (139 ms) -65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (19222 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (256 ms) +65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (4009 ms total) 65: 65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -270153,9 +270812,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.086 0.043 199.8 +65: Time: 0.032 0.016 199.1 65: (ns/day) (hour/ns) -65: Performance: 33.956 0.707 +65: Performance: 92.687 0.259 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -270173,9 +270832,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.096 0.048 199.6 +65: Time: 0.083 0.042 199.5 65: (ns/day) (hour/ns) -65: Performance: 16.215 1.480 +65: Performance: 18.618 1.289 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -270193,13 +270852,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.100 0.050 199.8 +65: Time: 0.030 0.015 199.1 65: (ns/day) (hour/ns) -65: Performance: 15.498 1.549 +65: Performance: 51.997 0.462 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (161 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (119 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -270312,9 +270971,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.091 0.046 199.8 +65: Time: 0.056 0.028 199.5 65: (ns/day) (hour/ns) -65: Performance: 32.217 0.745 +65: Performance: 52.431 0.458 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -270332,9 +270991,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.086 0.043 199.6 +65: Time: 0.068 0.034 199.3 65: (ns/day) (hour/ns) -65: Performance: 18.042 1.330 +65: Performance: 22.626 1.061 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -270352,13 +271011,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.093 0.046 199.8 +65: Time: 0.084 0.042 199.7 65: (ns/day) (hour/ns) -65: Performance: 16.738 1.434 +65: Performance: 18.452 1.301 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (153 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (156 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -270470,10 +271129,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 47 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.235 0.117 199.9 +65: Time: 0.120 0.060 199.9 65: (ns/day) (hour/ns) -65: Performance: 12.504 1.919 +65: Performance: 24.389 0.984 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -270491,9 +271153,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.116 0.058 199.8 +65: Time: 0.076 0.038 199.9 65: (ns/day) (hour/ns) -65: Performance: 13.360 1.796 +65: Performance: 20.436 1.174 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -270511,13 +271173,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.126 0.063 199.7 +65: Time: 0.068 0.034 199.8 65: (ns/day) (hour/ns) -65: Performance: 12.320 1.948 +65: Performance: 22.737 1.056 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (258 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (188 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -270630,9 +271292,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.106 0.053 199.8 +65: Time: 0.040 0.020 199.6 65: (ns/day) (hour/ns) -65: Performance: 27.812 0.863 +65: Performance: 72.777 0.330 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -270649,10 +271311,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 37 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.117 0.059 199.9 +65: Time: 0.109 0.054 199.9 65: (ns/day) (hour/ns) -65: Performance: 13.237 1.813 +65: Performance: 14.294 1.679 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -270669,14 +271334,17 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 22 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.490 0.245 199.9 +65: Time: 0.444 0.222 199.9 65: (ns/day) (hour/ns) -65: Performance: 3.175 7.559 +65: Performance: 3.503 6.852 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (373 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (332 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -270776,9 +271444,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.079 0.040 199.8 +65: Time: 0.052 0.026 199.6 65: (ns/day) (hour/ns) -65: Performance: 37.140 0.646 +65: Performance: 56.907 0.422 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -270795,9 +271463,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.037 0.019 199.3 +65: Time: 0.045 0.023 199.3 65: (ns/day) (hour/ns) -65: Performance: 41.816 0.574 +65: Performance: 34.260 0.701 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -270814,13 +271482,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.124 0.062 199.8 +65: Time: 0.058 0.029 199.4 65: (ns/day) (hour/ns) -65: Performance: 12.562 1.911 +65: Performance: 26.711 0.898 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (148 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (215 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -270922,9 +271590,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.188 0.094 199.9 +65: Time: 0.034 0.017 199.3 65: (ns/day) (hour/ns) -65: Performance: 15.597 1.539 +65: Performance: 86.539 0.277 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -270943,9 +271611,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.087 0.044 199.7 +65: Time: 0.043 0.022 199.1 65: (ns/day) (hour/ns) -65: Performance: 17.850 1.345 +65: Performance: 35.914 0.668 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -270964,13 +271632,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.222 0.111 199.9 +65: Time: 0.032 0.016 199.2 65: (ns/day) (hour/ns) -65: Performance: 7.000 3.428 +65: Performance: 49.103 0.489 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (341 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (275 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -271070,9 +271738,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.095 0.048 199.8 +65: Time: 0.096 0.048 199.7 65: (ns/day) (hour/ns) -65: Performance: 30.770 0.780 +65: Performance: 30.559 0.785 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -271089,9 +271757,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.083 0.041 199.7 +65: Time: 0.042 0.021 199.0 65: (ns/day) (hour/ns) -65: Performance: 18.743 1.280 +65: Performance: 36.795 0.652 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -271108,13 +271776,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.135 0.068 199.9 +65: Time: 0.031 0.016 199.3 65: (ns/day) (hour/ns) -65: Performance: 11.509 2.085 +65: Performance: 49.962 0.480 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (187 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (236 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -271216,9 +271884,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.086 0.043 199.8 +65: Time: 0.059 0.030 199.6 65: (ns/day) (hour/ns) -65: Performance: 34.159 0.703 +65: Performance: 49.746 0.482 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 @@ -271237,9 +271905,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.071 0.035 199.6 +65: Time: 0.044 0.022 199.2 65: (ns/day) (hour/ns) -65: Performance: 21.928 1.094 +65: Performance: 34.886 0.688 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 @@ -271258,14 +271926,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.126 0.063 199.8 +65: Time: 0.039 0.020 199.6 65: (ns/day) (hour/ns) -65: Performance: 12.368 1.941 +65: Performance: 39.318 0.610 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (183 ms) -65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (1807 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (188 ms) +65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (1712 ms total) 65: 65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -271337,9 +272005,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.067 0.034 199.8 +65: Time: 0.022 0.011 199.2 65: (ns/day) (hour/ns) -65: Performance: 43.483 0.552 +65: Performance: 131.887 0.182 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -271356,9 +272024,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.062 0.031 199.8 +65: Time: 0.040 0.020 199.5 65: (ns/day) (hour/ns) -65: Performance: 25.230 0.951 +65: Performance: 39.124 0.613 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -271375,13 +272043,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.057 0.029 199.8 +65: Time: 0.029 0.015 199.6 65: (ns/day) (hour/ns) -65: Performance: 27.200 0.882 +65: Performance: 53.429 0.449 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (144 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (82 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -271453,9 +272121,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.138 0.069 199.8 +65: Time: 0.040 0.020 199.6 65: (ns/day) (hour/ns) -65: Performance: 21.207 1.132 +65: Performance: 73.498 0.327 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -271474,9 +272142,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.065 0.032 199.7 +65: Time: 0.077 0.038 199.8 65: (ns/day) (hour/ns) -65: Performance: 23.940 1.003 +65: Performance: 20.239 1.186 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -271495,13 +272163,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.065 0.033 199.8 +65: Time: 0.094 0.047 199.7 65: (ns/day) (hour/ns) -65: Performance: 23.784 1.009 +65: Performance: 16.605 1.445 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (143 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (164 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -271581,9 +272249,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.138 0.069 199.9 +65: Time: 0.034 0.017 199.4 65: (ns/day) (hour/ns) -65: Performance: 21.300 1.127 +65: Performance: 85.852 0.280 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -271599,10 +272267,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 45 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.062 0.031 199.8 +65: Time: 0.058 0.029 199.7 65: (ns/day) (hour/ns) -65: Performance: 25.172 0.953 +65: Performance: 26.834 0.894 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -271619,13 +272290,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.074 0.037 199.7 +65: Time: 0.024 0.012 199.0 65: (ns/day) (hour/ns) -65: Performance: 21.102 1.137 +65: Performance: 64.767 0.371 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (150 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (84 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -271706,10 +272377,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 36 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.064 0.032 199.8 +65: Time: 0.076 0.038 199.8 65: (ns/day) (hour/ns) -65: Performance: 45.572 0.527 +65: Performance: 38.807 0.618 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -271728,9 +272402,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.134 0.067 199.9 +65: Time: 0.056 0.028 199.5 65: (ns/day) (hour/ns) -65: Performance: 11.611 2.067 +65: Performance: 27.646 0.868 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -271749,13 +272423,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.314 0.157 199.9 +65: Time: 0.031 0.015 199.4 65: (ns/day) (hour/ns) -65: Performance: 4.955 4.844 +65: Performance: 50.690 0.473 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (269 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (108 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -271824,10 +272498,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 23 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.083 0.041 199.8 +65: Time: 0.315 0.158 200.0 65: (ns/day) (hour/ns) -65: Performance: 35.425 0.677 +65: Performance: 9.309 2.578 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -271844,9 +272521,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.093 0.046 199.9 +65: Time: 0.114 0.057 199.9 65: (ns/day) (hour/ns) -65: Performance: 16.741 1.434 +65: Performance: 13.590 1.766 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -271862,14 +272539,17 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 42 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.114 0.057 199.8 +65: Time: 0.095 0.048 199.7 65: (ns/day) (hour/ns) -65: Performance: 13.620 1.762 +65: Performance: 16.284 1.474 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (168 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (315 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -271941,9 +272621,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.093 0.046 199.8 +65: Time: 0.032 0.016 199.6 65: (ns/day) (hour/ns) -65: Performance: 31.732 0.756 +65: Performance: 92.384 0.260 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -271962,9 +272642,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.094 0.047 199.8 +65: Time: 0.045 0.023 199.6 65: (ns/day) (hour/ns) -65: Performance: 16.509 1.454 +65: Performance: 34.531 0.695 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -271983,13 +272663,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.072 0.036 199.7 +65: Time: 0.037 0.018 199.4 65: (ns/day) (hour/ns) -65: Performance: 21.582 1.112 +65: Performance: 42.177 0.569 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (141 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (91 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -272059,9 +272739,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.116 0.058 199.9 +65: Time: 0.052 0.026 199.7 65: (ns/day) (hour/ns) -65: Performance: 25.411 0.944 +65: Performance: 56.449 0.425 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -272078,9 +272758,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.085 0.043 199.8 +65: Time: 0.028 0.014 199.7 65: (ns/day) (hour/ns) -65: Performance: 18.244 1.316 +65: Performance: 56.048 0.428 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -272097,13 +272777,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.103 0.051 199.7 +65: Time: 0.043 0.022 199.6 65: (ns/day) (hour/ns) -65: Performance: 15.121 1.587 +65: Performance: 36.111 0.665 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (161 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (71 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -272175,9 +272855,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.071 0.036 199.8 +65: Time: 0.041 0.021 199.7 65: (ns/day) (hour/ns) -65: Performance: 41.239 0.582 +65: Performance: 70.688 0.340 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -272196,9 +272876,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.127 0.064 199.8 +65: Time: 0.028 0.014 199.7 65: (ns/day) (hour/ns) -65: Performance: 12.204 1.967 +65: Performance: 55.372 0.433 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -272217,14 +272897,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.089 0.045 199.7 +65: Time: 0.032 0.016 199.3 65: (ns/day) (hour/ns) -65: Performance: 17.386 1.380 +65: Performance: 48.829 0.492 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (162 ms) -65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1343 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (71 ms) +65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (991 ms total) 65: 65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 65: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -272307,9 +272987,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.637 0.318 200.0 +65: Time: 0.021 0.011 199.4 65: (ns/day) (hour/ns) -65: Performance: 4.614 5.201 +65: Performance: 138.512 0.173 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -272327,9 +273007,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.971 0.485 200.0 +65: Time: 0.072 0.036 199.6 65: (ns/day) (hour/ns) -65: Performance: 1.602 14.982 +65: Performance: 21.686 1.107 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -272347,13 +273027,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.669 0.334 200.0 +65: Time: 0.069 0.034 199.8 65: (ns/day) (hour/ns) -65: Performance: 2.325 10.322 +65: Performance: 22.565 1.064 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (1154 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (108 ms) 65: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -272434,9 +273114,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.093 0.046 199.8 +65: Time: 0.031 0.015 199.5 65: (ns/day) (hour/ns) -65: Performance: 31.677 0.758 +65: Performance: 95.822 0.250 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -272454,9 +273134,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.092 0.046 199.8 +65: Time: 0.040 0.020 199.8 65: (ns/day) (hour/ns) -65: Performance: 16.942 1.417 +65: Performance: 38.845 0.618 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -272474,14 +273154,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.079 0.040 199.6 +65: Time: 0.069 0.035 199.7 65: (ns/day) (hour/ns) -65: Performance: 19.662 1.221 +65: Performance: 22.467 1.068 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (145 ms) -65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (1300 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (120 ms) +65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (228 ms total) 65: 65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -272553,9 +273233,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.059 0.030 199.7 +65: Time: 0.031 0.015 199.5 65: (ns/day) (hour/ns) -65: Performance: 49.315 0.487 +65: Performance: 95.765 0.251 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -272572,9 +273252,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.077 0.039 199.7 +65: Time: 0.035 0.018 199.3 65: (ns/day) (hour/ns) -65: Performance: 20.192 1.189 +65: Performance: 43.796 0.548 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -272591,13 +273271,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.080 0.040 199.7 +65: Time: 0.034 0.017 199.6 65: (ns/day) (hour/ns) -65: Performance: 19.437 1.235 +65: Performance: 45.558 0.527 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (132 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (70 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -272667,9 +273347,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.058 0.029 199.7 +65: Time: 0.032 0.016 199.6 65: (ns/day) (hour/ns) -65: Performance: 50.877 0.472 +65: Performance: 91.283 0.263 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -272686,9 +273366,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.033 0.016 199.5 +65: Time: 0.029 0.014 199.6 65: (ns/day) (hour/ns) -65: Performance: 47.155 0.509 +65: Performance: 53.835 0.446 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -272705,13 +273385,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.074 0.037 199.7 +65: Time: 0.025 0.013 199.5 65: (ns/day) (hour/ns) -65: Performance: 21.053 1.140 +65: Performance: 61.746 0.389 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (107 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (73 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -272791,9 +273471,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.071 0.035 199.8 +65: Time: 0.038 0.019 199.6 65: (ns/day) (hour/ns) -65: Performance: 41.377 0.580 +65: Performance: 77.155 0.311 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -272810,9 +273490,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.065 0.033 199.8 +65: Time: 0.077 0.038 199.7 65: (ns/day) (hour/ns) -65: Performance: 23.883 1.005 +65: Performance: 20.287 1.183 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -272829,13 +273509,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.079 0.040 199.8 +65: Time: 0.039 0.020 199.3 65: (ns/day) (hour/ns) -65: Performance: 19.672 1.220 +65: Performance: 39.832 0.603 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (122 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (113 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -272915,9 +273595,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.620 0.310 200.0 +65: Time: 0.040 0.020 199.5 65: (ns/day) (hour/ns) -65: Performance: 4.741 5.063 +65: Performance: 73.914 0.325 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -272934,9 +273614,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.394 0.197 200.0 +65: Time: 0.037 0.019 199.5 65: (ns/day) (hour/ns) -65: Performance: 3.950 6.076 +65: Performance: 41.706 0.575 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -272953,13 +273633,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.073 0.037 199.7 +65: Time: 0.020 0.010 199.4 65: (ns/day) (hour/ns) -65: Performance: 21.190 1.133 +65: Performance: 77.417 0.310 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (652 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (63 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -273029,9 +273709,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.101 0.051 199.8 +65: Time: 0.042 0.021 199.6 65: (ns/day) (hour/ns) -65: Performance: 29.044 0.826 +65: Performance: 70.467 0.341 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -273047,10 +273727,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 17 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.078 0.039 199.8 +65: Time: 0.424 0.212 200.0 65: (ns/day) (hour/ns) -65: Performance: 19.841 1.210 +65: Performance: 3.667 6.546 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -273067,13 +273750,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.110 0.055 199.7 +65: Time: 0.038 0.019 199.5 65: (ns/day) (hour/ns) -65: Performance: 14.179 1.693 +65: Performance: 40.375 0.594 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (156 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (295 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -273143,9 +273826,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.088 0.044 199.8 +65: Time: 0.049 0.025 199.4 65: (ns/day) (hour/ns) -65: Performance: 33.459 0.717 +65: Performance: 59.945 0.400 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -273161,10 +273844,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 22 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.121 0.061 199.9 +65: Time: 0.325 0.162 199.9 65: (ns/day) (hour/ns) -65: Performance: 12.848 1.868 +65: Performance: 4.789 5.012 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -273181,13 +273867,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.092 0.046 199.7 +65: Time: 0.051 0.026 199.5 65: (ns/day) (hour/ns) -65: Performance: 16.924 1.418 +65: Performance: 30.471 0.788 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (176 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (270 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 65: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -273259,9 +273945,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.087 0.044 199.8 +65: Time: 0.044 0.022 199.6 65: (ns/day) (hour/ns) -65: Performance: 33.721 0.712 +65: Performance: 66.907 0.359 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -273277,10 +273963,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 41 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.097 0.049 199.9 +65: Time: 0.098 0.049 199.8 65: (ns/day) (hour/ns) -65: Performance: 15.997 1.500 +65: Performance: 15.931 1.506 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -273297,14 +273986,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.098 0.049 199.8 +65: Time: 0.042 0.021 199.3 65: (ns/day) (hour/ns) -65: Performance: 15.841 1.515 +65: Performance: 36.642 0.655 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (150 ms) -65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (1500 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (130 ms) +65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (1024 ms total) 65: 65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 65: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -273376,9 +274065,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.084 0.042 199.8 +65: Time: 0.048 0.024 199.8 65: (ns/day) (hour/ns) -65: Performance: 34.851 0.689 +65: Performance: 60.833 0.395 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -273394,10 +274083,13 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 31 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.093 0.047 199.8 +65: Time: 0.078 0.039 199.8 65: (ns/day) (hour/ns) -65: Performance: 16.701 1.437 +65: Performance: 19.942 1.204 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -273414,14 +274106,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.097 0.049 199.6 +65: Time: 0.034 0.017 198.7 65: (ns/day) (hour/ns) -65: Performance: 16.027 1.498 +65: Performance: 45.025 0.533 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (156 ms) -65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (156 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (97 ms) +65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (103 ms total) 65: 65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 65: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -273522,9 +274214,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.123 0.061 199.9 +65: Time: 0.046 0.023 199.5 65: (ns/day) (hour/ns) -65: Performance: 23.945 1.002 +65: Performance: 64.346 0.373 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -273542,9 +274234,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.113 0.057 199.8 +65: Time: 0.075 0.037 199.7 65: (ns/day) (hour/ns) -65: Performance: 13.733 1.748 +65: Performance: 20.844 1.151 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -273562,13 +274254,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.110 0.055 199.8 +65: Time: 0.086 0.043 199.7 65: (ns/day) (hour/ns) -65: Performance: 14.082 1.704 +65: Performance: 18.000 1.333 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (202 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (144 ms) 65: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -273667,9 +274359,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.116 0.058 199.9 +65: Time: 0.069 0.035 199.7 65: (ns/day) (hour/ns) -65: Performance: 25.204 0.952 +65: Performance: 42.356 0.567 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -273687,9 +274379,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.113 0.057 199.9 +65: Time: 0.070 0.035 199.6 65: (ns/day) (hour/ns) -65: Performance: 13.727 1.748 +65: Performance: 22.255 1.078 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used @@ -273706,19 +274398,22 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 40 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.104 0.052 199.8 +65: Time: 0.099 0.050 199.8 65: (ns/day) (hour/ns) -65: Performance: 14.931 1.607 +65: Performance: 15.620 1.537 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (186 ms) -65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (388 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (140 ms) +65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (284 ms total) 65: 65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 65: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -65: Setting the AWH bias MC random seed to 1870659302 +65: Setting the AWH bias MC random seed to -806987117 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -273749,7 +274444,7 @@ 65: 3 1 0 158.667 deg 0.000 deg 65: 65: There were 3 NOTEs -65: Setting the AWH bias MC random seed to 932697850 +65: Setting the AWH bias MC random seed to 2038413311 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -273830,9 +274525,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.138 0.069 199.8 +65: Time: 0.148 0.074 199.7 65: (ns/day) (hour/ns) -65: Performance: 21.225 1.131 +65: Performance: 19.797 1.212 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -273849,9 +274544,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.141 0.071 199.8 +65: Time: 0.069 0.034 199.6 65: (ns/day) (hour/ns) -65: Performance: 10.986 2.185 +65: Performance: 22.653 1.059 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -273868,15 +274563,15 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.139 0.069 199.8 +65: Time: 0.048 0.024 199.2 65: (ns/day) (hour/ns) -65: Performance: 11.203 2.142 +65: Performance: 32.116 0.747 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (244 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (220 ms) 65: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -65: Setting the AWH bias MC random seed to 333377531 +65: Setting the AWH bias MC random seed to -1145218305 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -273907,7 +274602,7 @@ 65: 3 1 0 158.667 deg 0.000 deg 65: 65: There were 3 NOTEs -65: Setting the AWH bias MC random seed to -576815396 +65: Setting the AWH bias MC random seed to 1341955838 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -273988,9 +274683,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.133 0.067 199.7 +65: Time: 0.069 0.034 199.4 65: (ns/day) (hour/ns) -65: Performance: 22.000 1.091 +65: Performance: 42.678 0.562 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -274007,9 +274702,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.141 0.071 199.8 +65: Time: 0.134 0.067 199.7 65: (ns/day) (hour/ns) -65: Performance: 11.021 2.178 +65: Performance: 11.571 2.074 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -274026,14 +274721,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.128 0.064 199.7 +65: Time: 0.052 0.026 199.4 65: (ns/day) (hour/ns) -65: Performance: 12.097 1.984 +65: Performance: 29.529 0.813 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (239 ms) -65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (484 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (202 ms) +65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (422 ms total) 65: 65: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 65: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -274127,9 +274822,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.127 0.063 199.9 +65: Time: 0.080 0.040 199.8 65: (ns/day) (hour/ns) -65: Performance: 23.184 1.035 +65: Performance: 36.695 0.654 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -274146,9 +274841,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.125 0.063 199.9 +65: Time: 0.055 0.028 199.7 65: (ns/day) (hour/ns) -65: Performance: 12.390 1.937 +65: Performance: 28.071 0.855 65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process @@ -274164,15 +274859,18 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 28 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.114 0.057 199.6 +65: Time: 0.086 0.043 199.3 65: (ns/day) (hour/ns) -65: Performance: 13.610 1.763 +65: Performance: 18.009 1.333 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (235 ms) -65: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (235 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (197 ms) +65: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (197 ms total) 65: 65: [----------] 3 tests from Checking/InitialConstraintsTest 65: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -274204,7 +274902,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc-and-methanol' 65: 1 steps, 0.0 ps. -65: Setting the LD random seed to -1495796341 +65: Setting the LD random seed to 2147352507 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -274229,11 +274927,11 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.047 0.023 199.7 +65: Time: 0.024 0.012 199.5 65: (ns/day) (hour/ns) -65: Performance: 7.368 3.257 +65: Performance: 14.602 1.644 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (28 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (18 ms) 65: [ RUN ] Checking/InitialConstraintsTest.Works/1 65: Number of degrees of freedom in T-Coupling group rest is 11.00 65: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -274263,7 +274961,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc-and-methanol' 65: 1 steps, 0.0 ps. -65: Setting the LD random seed to -1350868739 +65: Setting the LD random seed to -94142641 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -274288,11 +274986,11 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.038 0.019 199.7 +65: Time: 0.034 0.017 199.5 65: (ns/day) (hour/ns) -65: Performance: 9.043 2.654 +65: Performance: 10.152 2.364 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (22 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (20 ms) 65: [ RUN ] Checking/InitialConstraintsTest.Works/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -274328,7 +275026,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc-and-methanol' 65: 1 steps, 0.0 ps. -65: Setting the LD random seed to -67207169 +65: Setting the LD random seed to -604119073 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -274353,17 +275051,17 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.036 0.018 199.6 +65: Time: 0.026 0.013 199.3 65: (ns/day) (hour/ns) -65: Performance: 9.544 2.515 +65: Performance: 13.127 1.828 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (21 ms) -65: [----------] 3 tests from Checking/InitialConstraintsTest (72 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (27 ms) +65: [----------] 3 tests from Checking/InitialConstraintsTest (66 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 76 tests from 13 test suites ran. (32119 ms total) +65: [==========] 76 tests from 13 test suites ran. (10083 ms total) 65: [ PASSED ] 76 tests. -65/91 Test #65: MdrunIOTests ................................. Passed 32.39 sec +65/91 Test #65: MdrunIOTests ................................. Passed 10.44 sec test 66 Start 66: MdrunTestsOneRank @@ -274374,7 +275072,7 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from CompelTest 66: [ RUN ] CompelTest.SwapCanRun -66: Setting the LD random seed to -35143718 +66: Setting the LD random seed to -589049985 66: 66: Generated 330891 of the 330891 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 @@ -274431,9 +275129,9 @@ 66: 66: 66: -66: There were 2 NOTEs -66: 66: This run will generate roughly 1 Mb of data +66: +66: There were 2 NOTEs 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Update groups can not be used for this system because there are three or more consecutively coupled constraints @@ -274457,13 +275155,13 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 29 % of the run time was spent in pair search, +66: NOTE: 35 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.259 0.130 199.9 +66: Time: 0.454 0.227 199.9 66: (ns/day) (hour/ns) -66: Performance: 10.004 2.399 +66: Performance: 5.703 4.208 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -274489,15 +275187,15 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 18 % of the run time was spent in pair search, +66: NOTE: 28 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.163 0.082 199.9 +66: Time: 0.250 0.125 199.9 66: (ns/day) (hour/ns) -66: Performance: 15.892 1.510 -66: [ OK ] CompelTest.SwapCanRun (391 ms) -66: [----------] 1 test from CompelTest (391 ms total) +66: Performance: 10.367 2.315 +66: [ OK ] CompelTest.SwapCanRun (692 ms) +66: [----------] 1 test from CompelTest (692 ms total) 66: 66: [----------] 6 tests from BondedInteractionsTest 66: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -274506,12 +275204,14 @@ 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -405279795 +66: Setting the LD random seed to -539258209 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Excluding 3 bonded neighbours molecule type 'butane' 66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 2 atoms are not bound by a potential or 66: constraint to any other atom in the same moleculetype. Although @@ -274529,8 +275229,6 @@ 66: 66: 66: There were 3 NOTEs -66: -66: This run will generate roughly 0 Mb of data 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used @@ -274547,25 +275245,15 @@ 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 21 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 187.7 +66: Time: 0.032 0.016 199.7 66: (ns/day) (hour/ns) -66: Performance: 555.810 0.043 -66: [ OK ] BondedInteractionsTest.NormalBondWorks (3 ms) -66: [ RUN ] BondedInteractionsTest.TabulatedBondWorks +66: Performance: 5.346 4.489 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -546312779 -66: -66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Excluding 3 bonded neighbours molecule type 'butane' 66: 66: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 2 atoms are not bound by a potential or @@ -274584,9 +275272,16 @@ 66: 66: 66: There were 3 NOTEs +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: [ OK ] BondedInteractionsTest.NormalBondWorks (48 ms) +66: [ RUN ] BondedInteractionsTest.TabulatedBondWorks +66: Setting the LD random seed to 2146959259 +66: +66: Generated 3 of the 3 non-bonded parameter combinations +66: +66: Excluding 3 bonded neighbours molecule type 'butane' 66: 66: This run will generate roughly 0 Mb of data -66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -274602,21 +275297,21 @@ 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 17 % of the run time was spent in pair search, +66: NOTE: 16 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 185.2 +66: Time: 0.000 0.000 181.9 66: (ns/day) (hour/ns) -66: Performance: 546.588 0.044 -66: [ OK ] BondedInteractionsTest.TabulatedBondWorks (7 ms) +66: Performance: 699.590 0.034 +66: [ OK ] BondedInteractionsTest.TabulatedBondWorks (8 ms) 66: [ RUN ] BondedInteractionsTest.NormalAngleWorks 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -1057028 +66: Setting the LD random seed to -285474833 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -274657,21 +275352,21 @@ 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 17 % of the run time was spent in pair search, +66: NOTE: 41 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 186.0 +66: Time: 0.176 0.088 199.9 66: (ns/day) (hour/ns) -66: Performance: 767.771 0.031 -66: [ OK ] BondedInteractionsTest.NormalAngleWorks (3 ms) +66: Performance: 0.980 24.485 +66: [ OK ] BondedInteractionsTest.NormalAngleWorks (131 ms) 66: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -1242441875 +66: Setting the LD random seed to -395314181 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -274712,26 +275407,27 @@ 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 17 % of the run time was spent in pair search, +66: NOTE: 14 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 185.0 +66: Time: 0.000 0.000 188.9 66: (ns/day) (hour/ns) -66: Performance: 754.975 0.032 -66: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) +66: Performance: 365.310 0.066 +66: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (24 ms) 66: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -563185673 +66: Setting the LD random seed to 1946070009 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Excluding 3 bonded neighbours molecule type 'butane' 66: +66: 66: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 4 atoms are not bound by a potential or 66: constraint to any other atom in the same moleculetype. Although @@ -274747,10 +275443,18 @@ 66: NVE simulation with an initial temperature of zero: will use a Verlet 66: buffer of 10%. Check your energy drift! 66: +66: This run will generate roughly 0 Mb of data +66: [ OK ] BondedInteractionsTest.NormalDihedralWorks (8 ms) +66: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks +66: Setting the LD random seed to -12587384 66: -66: There were 3 NOTEs +66: Generated 3 of the 3 non-bonded parameter combinations +66: +66: Excluding 3 bonded neighbours molecule type 'butane' 66: 66: This run will generate roughly 0 Mb of data +66: +66: There were 3 NOTEs 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used @@ -274767,25 +275471,18 @@ 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 18 % of the run time was spent in pair search, +66: NOTE: 16 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 188.0 +66: Time: 0.000 0.000 183.5 66: (ns/day) (hour/ns) -66: Performance: 619.466 0.039 -66: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) -66: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks +66: Performance: 666.154 0.036 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -9207878 -66: -66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Excluding 3 bonded neighbours molecule type 'butane' 66: 66: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -274804,8 +275501,6 @@ 66: 66: 66: There were 3 NOTEs -66: -66: This run will generate roughly 0 Mb of data 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used @@ -274822,15 +275517,15 @@ 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 16 % of the run time was spent in pair search, +66: NOTE: 56 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 185.9 +66: Time: 0.128 0.064 199.9 66: (ns/day) (hour/ns) -66: Performance: 710.564 0.034 -66: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (5 ms) -66: [----------] 6 tests from BondedInteractionsTest (28 ms total) +66: Performance: 1.346 17.827 +66: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (106 ms) +66: [----------] 6 tests from BondedInteractionsTest (328 ms total) 66: 66: [----------] 2 tests from BoxDeformationTest 66: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -274848,21 +275543,19 @@ 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -830636802 +66: Setting the LD random seed to -470220930 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: 66: Excluding 1 bonded neighbours molecule type 'Argon' 66: -66: Setting gen_seed to -564674 +66: Setting gen_seed to -26509449 66: 66: Velocities were taken from a Maxwell distribution at 0 K 66: Number of degrees of freedom in T-Coupling group rest is 33.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: 66: There were 3 NOTEs -66: -66: This run will generate roughly 0 Mb of data 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used @@ -274870,6 +275563,8 @@ 66: Using 2 OpenMP threads 66: 66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. @@ -274881,11 +275576,11 @@ 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.000 0.000 166.5 +66: Time: 0.000 0.000 163.3 66: (ns/day) (hour/ns) -66: Performance: 1347.167 0.018 +66: Performance: 1232.612 0.019 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (3 ms) +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (16 ms) 66: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -274896,7 +275591,7 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (10) 66: -66: Setting the LD random seed to -138677332 +66: Setting the LD random seed to 1004527196 66: 66: Generated 330891 of the 330891 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 @@ -274911,8 +275606,8 @@ 66: Calculating fourier grid dimensions for X Y Z 66: Using a fourier grid of 16x16x16, spacing 0.116 0.116 0.116 66: -66: There were 2 NOTEs 66: +66: There were 2 NOTEs 66: Estimate for the relative computational load of the PME mesh part: 0.20 66: 66: This run will generate roughly 0 Mb of data @@ -274933,12 +275628,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.059 0.030 199.8 +66: Time: 0.224 0.112 199.9 66: (ns/day) (hour/ns) -66: Performance: 122.311 0.196 +66: Performance: 32.428 0.740 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (130 ms) -66: [----------] 2 tests from BoxDeformationTest (134 ms total) +66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (463 ms) +66: [----------] 2 tests from BoxDeformationTest (480 ms total) 66: 66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 66: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -274947,10 +275642,10 @@ 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to -2363397 -66: Generating 1-4 interactions: fudge = 0.5 +66: Setting the LD random seed to -676653058 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 1-4 parameter combinations 66: @@ -274958,6 +275653,14 @@ 66: 66: turning H bonds into constraints... 66: +66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +66: Calculating fourier grid dimensions for X Y Z +66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +66: +66: Estimate for the relative computational load of the PME mesh part: 0.94 +66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 2 [file ala.top, line 256]: 66: For energy conservation with LINCS, lincs_iter should be 2 or larger. 66: @@ -274965,11 +275668,6 @@ 66: Number of degrees of freedom in T-Coupling group rest is 54.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: -66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -66: Calculating fourier grid dimensions for X Y Z -66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -66: -66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: The optimal PME mesh load for parallel simulations is below 0.5 66: and for highly parallel simulations between 0.25 and 0.33, @@ -274978,9 +275676,6 @@ 66: 66: 66: There were 3 NOTEs -66: Estimate for the relative computational load of the PME mesh part: 0.94 -66: -66: This run will generate roughly 0 Mb of data 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used @@ -274998,18 +275693,18 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.076 0.038 199.7 +66: Time: 0.030 0.015 199.1 66: (ns/day) (hour/ns) -66: Performance: 11.360 2.113 +66: Performance: 28.458 0.843 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to 1878718975 -66: Generating 1-4 interactions: fudge = 0.5 +66: Setting the LD random seed to -209774593 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 1-4 parameter combinations 66: @@ -275028,10 +275723,6 @@ 66: Calculating fourier grid dimensions for X Y Z 66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 66: -66: Estimate for the relative computational load of the PME mesh part: 0.94 -66: -66: This run will generate roughly 0 Mb of data -66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: The optimal PME mesh load for parallel simulations is below 0.5 66: and for highly parallel simulations between 0.25 and 0.33, @@ -275039,6 +275730,10 @@ 66: 66: 66: +66: Estimate for the relative computational load of the PME mesh part: 0.94 +66: +66: This run will generate roughly 0 Mb of data +66: 66: There were 3 NOTEs 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -275057,9 +275752,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.068 0.034 199.7 +66: Time: 0.020 0.010 199.1 66: (ns/day) (hour/ns) -66: Performance: 12.751 1.882 +66: Performance: 43.472 0.552 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -275067,17 +275762,17 @@ 66: 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (446 ms) +66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (638 ms) 66: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to 2137754549 -66: Generating 1-4 interactions: fudge = 0.5 +66: Setting the LD random seed to 1065320039 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 1-4 parameter combinations 66: @@ -275096,8 +275791,6 @@ 66: Calculating fourier grid dimensions for X Y Z 66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 66: -66: Estimate for the relative computational load of the PME mesh part: 0.94 -66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 66: The optimal PME mesh load for parallel simulations is below 0.5 66: and for highly parallel simulations between 0.25 and 0.33, @@ -275105,9 +275798,11 @@ 66: 66: 66: -66: There were 3 NOTEs +66: Estimate for the relative computational load of the PME mesh part: 0.94 66: 66: This run will generate roughly 0 Mb of data +66: +66: There were 3 NOTEs 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used @@ -275125,18 +275820,18 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.060 0.030 199.5 +66: Time: 0.068 0.034 199.7 66: (ns/day) (hour/ns) -66: Performance: 14.444 1.662 +66: Performance: 12.709 1.888 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to -18729153 -66: Generating 1-4 interactions: fudge = 0.5 +66: Setting the LD random seed to -673222691 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 1-4 parameter combinations 66: @@ -275151,6 +275846,10 @@ 66: Number of degrees of freedom in T-Coupling group rest is 54.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: +66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +66: Calculating fourier grid dimensions for X Y Z +66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 66: The optimal PME mesh load for parallel simulations is below 0.5 66: and for highly parallel simulations between 0.25 and 0.33, @@ -275158,15 +275857,11 @@ 66: 66: 66: -66: There were 3 NOTEs -66: -66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -66: Calculating fourier grid dimensions for X Y Z -66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -66: 66: Estimate for the relative computational load of the PME mesh part: 0.94 66: 66: This run will generate roughly 0 Mb of data +66: +66: There were 3 NOTEs 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. @@ -275186,17 +275881,17 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.069 0.035 199.7 +66: Time: 0.084 0.042 199.7 66: (ns/day) (hour/ns) -66: Performance: 12.487 1.922 +66: Performance: 10.298 2.330 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 66: 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (100 ms) -66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (546 ms total) +66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (115 ms) +66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (754 ms total) 66: 66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 66: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -275205,7 +275900,7 @@ 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to -1158726935 +66: Setting the LD random seed to -316784644 66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 3 of the 3 non-bonded parameter combinations @@ -275223,9 +275918,9 @@ 66: 1 3 2 66: 2 3 5 1.112 nm 1.000 nm 66: -66: There was 1 NOTE -66: 66: This run will generate roughly 0 Mb of data +66: +66: There was 1 NOTE 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used @@ -275243,18 +275938,18 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.117 0.058 199.8 +66: Time: 0.085 0.043 199.7 66: (ns/day) (hour/ns) -66: Performance: 7.389 3.248 +66: Performance: 10.124 2.371 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to 1805623127 -66: Generating 1-4 interactions: fudge = 0.5 +66: Setting the LD random seed to -1284770818 66: 66: Generated 3 of the 3 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 3 of the 3 1-4 parameter combinations 66: @@ -275269,9 +275964,9 @@ 66: 1 3 2 66: 2 3 5 1.112 nm 1.000 nm 66: -66: There was 1 NOTE -66: 66: This run will generate roughly 0 Mb of data +66: +66: There was 1 NOTE 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. @@ -275291,17 +275986,17 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.115 0.058 199.8 +66: Time: 0.030 0.015 199.3 66: (ns/day) (hour/ns) -66: Performance: 7.504 3.198 +66: Performance: 28.312 0.848 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 66: 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (141 ms) -66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (141 ms total) +66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (76 ms) +66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (79 ms total) 66: 66: [----------] 12 tests from FreezeWorks/FreezeGroupTest 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -275338,13 +276033,13 @@ 66: Number of degrees of freedom in T-Coupling group System is 25.50 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K +66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 66: NVE simulation: will use the initial temperature of 318.937 K for 66: determining the Verlet buffer size 66: 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -66: 66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm @@ -275379,12 +276074,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.058 0.029 199.5 +66: Time: 0.151 0.076 199.8 66: (ns/day) (hour/ns) -66: Performance: 26.766 0.897 +66: Performance: 10.257 2.340 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (37 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (98 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -275418,27 +276113,27 @@ 66: 66: Number of degrees of freedom in T-Coupling group System is 25.50 66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K +66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 66: NVE simulation: will use the initial temperature of 318.937 K for 66: determining the Verlet buffer size 66: 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -66: 66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 66: 66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: There were 5 NOTEs 66: 66: There was 1 WARNING @@ -275459,12 +276154,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.075 0.038 199.7 +66: Time: 0.031 0.016 199.2 66: (ns/day) (hour/ns) -66: Performance: 20.701 1.159 +66: Performance: 49.482 0.485 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (46 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (43 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -275485,6 +276180,16 @@ 66: 66: turning H bonds into constraints... 66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K +66: +66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal 66: group(s), removing these atoms from the COMM removal group(s) @@ -275504,14 +276209,6 @@ 66: determining the Verlet buffer size 66: 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -66: -66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -275521,8 +276218,6 @@ 66: There were 5 NOTEs 66: 66: There was 1 WARNING -66: -66: This run will generate roughly 0 Mb of data 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used @@ -275540,13 +276235,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.065 0.032 199.6 +66: Time: 0.024 0.012 199.1 66: (ns/day) (hour/ns) -66: Performance: 23.990 1.000 +66: Performance: 64.548 0.372 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (41 ms) -66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -275557,6 +276250,8 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (151 ms) +66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -275593,8 +276288,6 @@ 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: -66: This run will generate roughly 0 Mb of data -66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -275604,6 +276297,8 @@ 66: There were 5 NOTEs 66: 66: There was 1 WARNING +66: +66: This run will generate roughly 0 Mb of data 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used @@ -275621,12 +276316,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.071 0.035 199.7 +66: Time: 0.033 0.016 199.5 66: (ns/day) (hour/ns) -66: Performance: 21.928 1.094 +66: Performance: 47.297 0.507 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (44 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (36 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -275701,12 +276396,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.072 0.036 199.7 +66: Time: 0.040 0.020 199.4 66: (ns/day) (hour/ns) -66: Performance: 21.540 1.114 +66: Performance: 39.194 0.612 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (43 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (27 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 66: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 66: Parrinello-Rahman is not implemented in md-vv. @@ -275746,12 +276441,6 @@ 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 66: -66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -275762,6 +276451,12 @@ 66: 66: There was 1 WARNING 66: +66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: 66: This run will generate roughly 0 Mb of data 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -275781,12 +276476,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.069 0.035 199.7 +66: Time: 0.050 0.025 199.6 66: (ns/day) (hour/ns) -66: Performance: 22.532 1.065 +66: Performance: 31.018 0.774 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (47 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (48 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -275798,10 +276493,10 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: 66: Generated 2145 of the 2145 1-4 parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 66: @@ -275822,6 +276517,14 @@ 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 66: +66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -275831,14 +276534,6 @@ 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: -66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: -66: This run will generate roughly 0 Mb of data 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 @@ -275857,12 +276552,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.069 0.035 199.7 +66: Time: 0.037 0.019 199.6 66: (ns/day) (hour/ns) -66: Performance: 22.453 1.069 +66: Performance: 41.490 0.578 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (47 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (32 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -275874,8 +276569,8 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2145 of the 2145 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: @@ -275933,12 +276628,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.068 0.034 199.8 +66: Time: 0.077 0.039 199.7 66: (ns/day) (hour/ns) -66: Performance: 22.951 1.046 +66: Performance: 20.045 1.197 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (45 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (68 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -275974,6 +276669,12 @@ 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 66: +66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -275984,12 +276685,6 @@ 66: 66: There was 1 WARNING 66: -66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: 66: This run will generate roughly 0 Mb of data 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -276009,12 +276704,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.077 0.038 199.8 +66: Time: 0.033 0.017 199.4 66: (ns/day) (hour/ns) -66: Performance: 20.248 1.185 +66: Performance: 46.434 0.517 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (65 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (92 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -276026,8 +276721,8 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2145 of the 2145 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: @@ -276050,6 +276745,12 @@ 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 66: +66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -276060,12 +276761,6 @@ 66: 66: There was 1 WARNING 66: -66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: 66: This run will generate roughly 0 Mb of data 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -276085,12 +276780,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.076 0.038 199.8 +66: Time: 0.040 0.020 199.3 66: (ns/day) (hour/ns) -66: Performance: 20.443 1.174 +66: Performance: 38.416 0.625 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (68 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (111 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -276126,6 +276821,14 @@ 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 66: +66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -276135,14 +276838,6 @@ 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: -66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: -66: This run will generate roughly 0 Mb of data 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 @@ -276161,13 +276856,13 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.075 0.038 199.7 +66: Time: 0.033 0.017 199.4 66: (ns/day) (hour/ns) -66: Performance: 20.642 1.163 +66: Performance: 46.637 0.515 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (67 ms) -66: [----------] 12 tests from FreezeWorks/FreezeGroupTest (555 ms total) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (68 ms) +66: [----------] 12 tests from FreezeWorks/FreezeGroupTest (783 ms total) 66: 66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -276187,15 +276882,6 @@ 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: 66: Generating 1-4 interactions: fudge = 0.5 -66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Generated 3 of the 3 1-4 parameter combinations -66: -66: Excluding 2 bonded neighbours molecule type 'SOL' -66: -66: Setting gen_seed to -537928266 -66: -66: Velocities were taken from a Maxwell distribution at 0 K 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -276204,6 +276890,15 @@ 66: Net Acceleration in Z direction, will not be corrected 66: 66: There were 3 NOTEs +66: Generated 3 of the 3 non-bonded parameter combinations +66: +66: Generated 3 of the 3 1-4 parameter combinations +66: +66: Excluding 2 bonded neighbours molecule type 'SOL' +66: +66: Setting gen_seed to 872414638 +66: +66: Velocities were taken from a Maxwell distribution at 0 K 66: 66: This run will generate roughly 0 Mb of data 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -276223,11 +276918,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.072 0.036 199.8 +66: Time: 0.034 0.017 199.5 66: (ns/day) (hour/ns) -66: Performance: 43.337 0.554 +66: Performance: 91.731 0.262 66: -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (43 ms) +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (42 ms) 66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -276251,9 +276946,11 @@ 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: -66: Setting gen_seed to -698884117 +66: Setting gen_seed to -42240035 66: 66: Velocities were taken from a Maxwell distribution at 0 K +66: +66: This run will generate roughly 0 Mb of data 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 66: Net Acceleration in X direction, will not be corrected @@ -276261,8 +276958,6 @@ 66: Net Acceleration in Z direction, will not be corrected 66: 66: There were 3 NOTEs -66: -66: This run will generate roughly 0 Mb of data 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because verlet-buffer-tolerance is not set or used @@ -276280,11 +276975,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.071 0.035 199.8 +66: Time: 0.101 0.051 199.7 66: (ns/day) (hour/ns) -66: Performance: 43.850 0.547 +66: Performance: 30.732 0.781 66: -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (39 ms) +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (59 ms) 66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -276301,16 +276996,18 @@ 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 3 of the 3 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 3 of the 3 1-4 parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: -66: Setting gen_seed to 788378555 +66: Setting gen_seed to -3879970 66: 66: Velocities were taken from a Maxwell distribution at 0 K +66: +66: This run will generate roughly 0 Mb of data 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -276319,8 +277016,6 @@ 66: Net Acceleration in Z direction, will not be corrected 66: 66: There were 3 NOTEs -66: -66: This run will generate roughly 0 Mb of data 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used @@ -276338,11 +277033,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.070 0.035 199.7 +66: Time: 0.021 0.010 199.4 66: (ns/day) (hour/ns) -66: Performance: 44.083 0.544 +66: Performance: 148.520 0.162 66: -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (38 ms) +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (34 ms) 66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -276359,16 +277054,18 @@ 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 3 of the 3 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 3 of the 3 1-4 parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: -66: Setting gen_seed to -35684387 +66: Setting gen_seed to -335687713 66: 66: Velocities were taken from a Maxwell distribution at 0 K +66: +66: This run will generate roughly 0 Mb of data 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 66: Net Acceleration in X direction, will not be corrected @@ -276376,8 +277073,6 @@ 66: Net Acceleration in Z direction, will not be corrected 66: 66: There were 3 NOTEs -66: -66: This run will generate roughly 0 Mb of data 66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because verlet-buffer-tolerance is not set or used @@ -276395,19 +277090,19 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.064 0.032 199.7 +66: Time: 0.056 0.028 199.5 66: (ns/day) (hour/ns) -66: Performance: 48.247 0.497 +66: Performance: 55.866 0.430 66: -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (37 ms) -66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (159 ms total) +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (34 ms) +66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (170 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 28 tests from 7 test suites ran. (2059 ms total) +66: [==========] 28 tests from 7 test suites ran. (3466 ms total) 66: [ PASSED ] 27 tests. 66: [ SKIPPED ] 1 test, listed below: 66: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -66/91 Test #66: MdrunTestsOneRank ............................ Passed 2.40 sec +66/91 Test #66: MdrunTestsOneRank ............................ Passed 3.94 sec test 67 Start 67: MdrunTestsTwoRanks @@ -276418,7 +277113,7 @@ 67: [----------] Global test environment set-up. 67: [----------] 1 test from CompelTest 67: [ RUN ] CompelTest.SwapCanRun -67: Setting the LD random seed to -1948551681 +67: Setting the LD random seed to -1260668962 67: 67: Generated 330891 of the 330891 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 @@ -276463,8 +277158,6 @@ 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: -67: This run will generate roughly 1 Mb of data -67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 67: Removing center of mass motion in the presence of position restraints 67: might cause artifacts. When you are using position restraints to @@ -276477,6 +277170,8 @@ 67: 67: 67: +67: This run will generate roughly 1 Mb of data +67: 67: There were 2 NOTEs 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -276504,19 +277199,19 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 4.9%. -67: The balanceable part of the MD step is 17%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.9%. +67: Average load imbalance: 21.4%. +67: The balanceable part of the MD step is 4%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.8%. 67: 67: -67: NOTE: 6 % of the run time was spent in domain decomposition, -67: 20 % of the run time was spent in pair search, +67: NOTE: 37 % of the run time was spent in domain decomposition, +67: 7 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.347 0.087 399.6 +67: Time: 3.121 0.780 399.9 67: (ns/day) (hour/ns) -67: Performance: 14.939 1.607 +67: Performance: 1.661 14.451 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -276542,15 +277237,12 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 11 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.324 0.083 392.0 +67: Time: 1.055 0.264 399.9 67: (ns/day) (hour/ns) -67: Performance: 15.682 1.530 -67: [ OK ] CompelTest.SwapCanRun (350 ms) -67: [----------] 1 test from CompelTest (350 ms total) +67: Performance: 4.912 4.886 +67: [ OK ] CompelTest.SwapCanRun (1861 ms) +67: [----------] 1 test from CompelTest (1861 ms total) 67: 67: [----------] 6 tests from BondedInteractionsTest 67: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -276559,12 +277251,14 @@ 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -573186049 +67: Setting the LD random seed to -276836741 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: 67: Excluding 3 bonded neighbours molecule type 'butane' 67: +67: This run will generate roughly 0 Mb of data +67: 67: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 67: In moleculetype 'butane' 2 atoms are not bound by a potential or 67: constraint to any other atom in the same moleculetype. Although @@ -276582,8 +277276,6 @@ 67: 67: 67: There were 3 NOTEs -67: -67: This run will generate roughly 0 Mb of data 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used @@ -276600,30 +277292,32 @@ 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 16 % of the run time was spent in domain decomposition, -67: 16 % of the run time was spent in pair search, +67: NOTE: 48 % of the run time was spent in domain decomposition, +67: 12 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 6 % of the run time was spent communicating energies, +67: NOTE: 27 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 375.3 +67: Time: 0.417 0.104 399.9 67: (ns/day) (hour/ns) -67: Performance: 418.220 0.057 -67: [ OK ] BondedInteractionsTest.NormalBondWorks (3 ms) +67: Performance: 0.829 28.952 +67: [ OK ] BondedInteractionsTest.NormalBondWorks (316 ms) 67: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -134414345 +67: Setting the LD random seed to -891823125 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: 67: Excluding 3 bonded neighbours molecule type 'butane' 67: +67: This run will generate roughly 0 Mb of data +67: 67: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 67: In moleculetype 'butane' 2 atoms are not bound by a potential or 67: constraint to any other atom in the same moleculetype. Although @@ -276641,8 +277335,6 @@ 67: 67: 67: There were 3 NOTEs -67: -67: This run will generate roughly 0 Mb of data 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used @@ -276656,25 +277348,25 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/butane1.gro' 67: -67: Reading frames from gro file 'A single butane', 4 atoms. +67: Reading frames from gro file[ OK ] BondedInteractionsTest.TabulatedBondWorks (27 ms) +67: 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 17 % of the run time was spent in domain decomposition, -67: 12 % of the run time was spent in pair search, +67: NOTE: 11 % of the run time was spent in domain decomposition, +67: 8 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 376.1 +67: Time: 0.001 0.000 382.8 67: (ns/day) (hour/ns) -67: Performance: 433.738 0.055 -67: [ OK ] BondedInteractionsTest.TabulatedBondWorks (6 ms) +67: Performance: 233.874 0.103 67: [ RUN ] BondedInteractionsTest.NormalAngleWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -286113450 +67: Setting the LD random seed to -25511937 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -276696,9 +277388,9 @@ 67: buffer of 10%. Check your energy drift! 67: 67: -67: There were 3 NOTEs -67: 67: This run will generate roughly 0 Mb of data +67: +67: There were 3 NOTEs 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used @@ -276714,23 +277406,19 @@ 67: 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 -67: -67: NOTE: 17 % of the run time was spent in domain decomposition, -67: 14 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) +67: [ OK ] BondedInteractionsTest.NormalAngleWorks (9 ms) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 376.7 +67: Time: 0.002 0.000 385.6 67: (ns/day) (hour/ns) -67: Performance: 464.898 0.052 -67: [ OK ] BondedInteractionsTest.NormalAngleWorks (7 ms) +67: Performance: 196.097 0.122 67: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -337726533 +67: Setting the LD random seed to 2138537911 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -276752,9 +277440,9 @@ 67: buffer of 10%. Check your energy drift! 67: 67: -67: There were 3 NOTEs -67: 67: This run will generate roughly 0 Mb of data +67: +67: There were 3 NOTEs 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used @@ -276771,22 +277459,18 @@ 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 19 % of the run time was spent in domain decomposition, -67: 14 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 375.1 +67: Time: 0.002 0.001 387.7 67: (ns/day) (hour/ns) -67: Performance: 496.082 0.048 -67: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (10 ms) +67: Performance: 153.262 0.157 +67: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (26 ms) 67: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -171530753 +67: Setting the LD random seed to -1075717122 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -276808,9 +277492,9 @@ 67: buffer of 10%. Check your energy drift! 67: 67: -67: There were 3 NOTEs -67: 67: This run will generate roughly 0 Mb of data +67: +67: There were 3 NOTEs 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used @@ -276827,22 +277511,18 @@ 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 16 % of the run time was spent in domain decomposition, -67: 12 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 379.0 +67: Time: 0.002 0.001 387.4 67: (ns/day) (hour/ns) -67: Performance: 432.960 0.055 -67: [ OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms) +67: Performance: 168.122 0.143 +67: [ OK ] BondedInteractionsTest.NormalDihedralWorks (9 ms) 67: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 67: -67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: +67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTesSetting the LD random seed to 2103111631 +67: t_TabulatedDihedralWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -1348842521 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -276864,9 +277544,9 @@ 67: buffer of 10%. Check your energy drift! 67: 67: -67: There were 3 NOTEs -67: 67: This run will generate roughly 0 Mb of data +67: +67: There were 3 NOTEs 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used @@ -276883,16 +277563,16 @@ 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 16 % of the run time was spent in domain decomposition, -67: 12 % of the run time was spent in pair search, +67: NOTE: 11 % of the run time was spent in domain decomposition, +67: 7 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 379.6 +67: Time: 0.001 0.000 384.4 67: (ns/day) (hour/ns) -67: Performance: 425.838 0.056 -67: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (6 ms) -67: [----------] 6 tests from BondedInteractionsTest (38 ms total) +67: Performance: 248.296 0.097 +67: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (25 ms) +67: [----------] 6 tests from BondedInteractionsTest (417 ms total) 67: 67: [----------] 2 tests from BoxDeformationTest 67: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -276910,21 +277590,21 @@ 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to 1056926691 +67: Setting the LD random seed to -1143021959 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: -67: Setting gen_seed to -1155532225 +67: Setting gen_seed to -4802822 67: 67: Velocities were taken from a Maxwell distribution at 0 K +67: +67: This run will generate roughly 0 Mb of data 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: There were 3 NOTEs -67: -67: This run will generate roughly 0 Mb of data 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used @@ -276939,19 +277619,19 @@ 67: starting mdrun 'Argon' 67: 0 steps, 0.0 ps. 67: -67: NOTE: 23 % of the run time was spent in domain decomposition, -67: 18 % of the run time was spent in pair search, +67: NOTE: 25 % of the run time was spent in domain decomposition, +67: 14 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 8 % of the run time was spent communicating energies, +67: NOTE: 39 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 313.7 +67: Time: 0.704 0.180 391.2 67: (ns/day) (hour/ns) -67: Performance: 911.668 0.026 +67: Performance: 0.960 25.002 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (3 ms) +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (252 ms) 67: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -276962,7 +277642,7 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (10) 67: -67: Setting the LD random seed to -144773889 +67: Setting the LD random seed to -1920991238 67: 67: Generated 330891 of the 330891 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 @@ -277001,18 +277681,18 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 1.3%. -67: The balanceable part of the MD step is 33%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.4%. +67: Average load imbalance: 2.6%. +67: The balanceable part of the MD step is 19%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.5%. 67: 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.189 0.047 399.5 +67: Time: 5.888 1.472 400.0 67: (ns/day) (hour/ns) -67: Performance: 76.887 0.312 +67: [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1924 ms) +67: Performance: 2.465 9.736 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (153 ms) -67: [----------] 2 tests from BoxDeformationTest (157 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [----------] 2 tests from BoxDeformationTest (2177 ms total) 67: 67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 67: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -277021,9 +277701,9 @@ 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to -404774913 -67: Generating 1-4 interactions: fudge = 0.5 +67: Setting the LD random seed to 2012995431 67: +67: Generating 1-4 interactions: fudge = 0.5 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: 67: Generated 2211 of the 2211 1-4 parameter combinations @@ -277032,6 +277712,14 @@ 67: 67: turning H bonds into constraints... 67: +67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +67: Calculating fourier grid dimensions for X Y Z +67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +67: +67: Estimate for the relative computational load of the PME mesh part: 0.94 +67: +67: This run will generate roughly 0 Mb of data +67: 67: NOTE 2 [file ala.top, line 256]: 67: For energy conservation with LINCS, lincs_iter should be 2 or larger. 67: @@ -277039,12 +277727,6 @@ 67: Number of degrees of freedom in T-Coupling group rest is 54.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: -67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -67: Calculating fourier grid dimensions for X Y Z -67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -67: -67: Estimate for the relative computational load of the PME mesh part: 0.94 -67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: The optimal PME mesh load for parallel simulations is below 0.5 67: and for highly parallel simulations between 0.25 and 0.33, @@ -277053,8 +277735,6 @@ 67: 67: 67: There were 3 NOTEs -67: -67: This run will generate roughly 0 Mb of data 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used @@ -277071,20 +277751,19 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 44 % of the run time was spent communicating energies, +67: NOTE: 47 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.059 0.015 398.1 +67: Time: 0.078 0.020 398.4 67: (ns/day) (hour/ns) -67: Performance: 29.141 0.824 +67: Performance: 22.009 1.090 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to -18879203 -67: Generating 1-4 interactions: fudge = 0.5 +67: Setting the LD random seed to -872465445 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: @@ -277094,13 +277773,6 @@ 67: 67: turning H bonds into constraints... 67: -67: NOTE 2 [file ala.top, line 256]: -67: For energy conservation with LINCS, lincs_iter should be 2 or larger. -67: -67: -67: Number of degrees of freedom in T-Coupling group rest is 54.00 -67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -67: 67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 67: Calculating fourier grid dimensions for X Y Z 67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 @@ -277108,6 +277780,14 @@ 67: Estimate for the relative computational load of the PME mesh part: 0.94 67: 67: This run will generate roughly 0 Mb of data +67: Generating 1-4 interactions: fudge = 0.5 +67: +67: NOTE 2 [file ala.top, line 256]: +67: For energy conservation with LINCS, lincs_iter should be 2 or larger. +67: +67: +67: Number of degrees of freedom in T-Coupling group rest is 54.00 +67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: The optimal PME mesh load for parallel simulations is below 0.5 @@ -277133,35 +277813,32 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 46 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.060 0.015 398.1 +67: Time: 3.776 0.944 400.0 67: (ns/day) (hour/ns) -67: Performance: 28.600 0.839 +67: Performance: 0.458 52.453 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -67: trr version: GMX_trn_file (single precision) -67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +67: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +67: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) +67: Last energy frame read 1 time 0.004 67: -67: -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -67: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) +67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) 67: 67: 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (412 ms) +67: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (1660 ms) 67: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 -67: +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to -46302222 +67: Setting the LD random seed to 1824514943 67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations @@ -277179,12 +277856,6 @@ 67: Number of degrees of freedom in T-Coupling group rest is 54.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: -67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -67: Calculating fourier grid dimensions for X Y Z -67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -67: -67: Estimate for the relative computational load of the PME mesh part: 0.94 -67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 67: The optimal PME mesh load for parallel simulations is below 0.5 67: and for highly parallel simulations between 0.25 and 0.33, @@ -277194,6 +277865,12 @@ 67: 67: There were 3 NOTEs 67: +67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +67: Calculating fourier grid dimensions for X Y Z +67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +67: +67: Estimate for the relative computational load of the PME mesh part: 0.94 +67: 67: This run will generate roughly 0 Mb of data 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -277211,22 +277888,19 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 48 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.137 0.034 399.2 +67: Time: 4.424 1.106 400.0 67: (ns/day) (hour/ns) -67: Performance: 12.580 1.908 +67: Performance: 0.391 61.453 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to -1979721858 -67: Generating 1-4 interactions: fudge = 0.5 +67: Setting the LD random seed to -17449226 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 1-4 parameter combinations 67: @@ -277238,8 +277912,6 @@ 67: For energy conservation with LINCS, lincs_iter should be 2 or larger. 67: 67: -67: Number of degrees of freedom in T-Coupling group rest is 54.00 -67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 67: Calculating fourier grid dimensions for X Y Z @@ -277247,6 +277919,10 @@ 67: 67: Estimate for the relative computational load of the PME mesh part: 0.94 67: +67: This run will generate roughly 0 Mb of data +67: Number of degrees of freedom in T-Coupling group rest is 54.00 +67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 67: The optimal PME mesh load for parallel simulations is below 0.5 67: and for highly parallel simulations between 0.25 and 0.33, @@ -277255,8 +277931,6 @@ 67: 67: 67: There were 3 NOTEs -67: -67: This run will generate roughly 0 Mb of data 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. @@ -277275,27 +277949,24 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 48 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.112 0.028 399.1 +67: Time: 3.776 0.944 399.9 67: (ns/day) (hour/ns) -67: Performance: 15.345 1.564 +67: Performance: 0.458 52.453 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 67: 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 67: 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (104 ms) -67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (516 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (2561 ms) +67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (4227 ms total) 67: 67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 67: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -277304,8 +277975,7 @@ 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to -92873250 -67: Generating 1-4 interactions: fudge = 0.5 +67: Setting the LD random seed to 1873672759 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -277313,6 +277983,7 @@ 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: +67: Generating 1-4 interactions: fudge = 0.5 67: turning H bonds into constraints... 67: Pull group 1 'FirstWaterMolecule' has 3 atoms 67: Pull group 2 'SecondWaterMolecule' has 3 atoms @@ -277341,24 +278012,24 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 50 % of the run time was spent communicating energies, +67: NOTE: 65 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.223 0.056 399.5 +67: Time: 0.127 0.036 353.8 67: (ns/day) (hour/ns) -67: Performance: 7.748 3.098 +67: Performance: 11.996 2.001 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to 1272885171 -67: Generating 1-4 interactions: fudge = 0.5 +67: Setting the LD random seed to -566018 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: 67: Generated 3 of the 3 1-4 parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: @@ -277371,9 +278042,9 @@ 67: 1 3 2 67: 2 3 5 1.112 nm 1.000 nm 67: +67: This run will generate roughly 0 Mb of data 67: 67: There was 1 NOTE -67: This run will generate roughly 0 Mb of data 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. @@ -277392,31 +278063,35 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 50 % of the run time was spent communicating energies, +67: NOTE: 13 % of the run time was spent in domain decomposition, +67: 3 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: +67: NOTE: 6 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.240 0.060 399.5 +67: Time: 1.840 0.468 393.2 67: (ns/day) (hour/ns) -67: Performance: 7.194 3.336 +67: Performance: 0.923 25.997 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSiOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +67: ngleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 -67: +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 0 time 0.000 67: +67: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +67: Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 67: 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (137 ms) -67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (137 ms total) +67: [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (724 ms) +67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (724 ms total) 67: 67: [----------] 12 tests from FreezeWorks/FreezeGroupTest 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 -67: +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 67: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 67: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -277492,23 +278167,27 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 5.6%. -67: The balanceable part of the MD step is 56%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 3.1%. +67: Average load imbalance: 4.8%. +67: The balanceable part of the MD step is 71%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 3.4%. 67: 67: -67: NOTE: 49 % of the run time was spent communicating energies, +67: NOTE: 12 % of the run time was spent in domain decomposition, +67: 3 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: +67: NOTE: 5 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.132 0.033 399.2 +67: Time: 4.735 1.188 398.7 67: (ns/day) (hour/ns) -67: Performance: 23.468 1.023 +67: Performance: 0.655 36.659 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (43 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (1636 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -277520,8 +278199,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 2145 of the 2145 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -277553,15 +278232,15 @@ 67: 67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm 67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: -67: This run will generate roughly 0 Mb of data 67: 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: +67: This run will generate roughly 0 Mb of data 67: 67: There were 5 NOTEs 67: @@ -277585,23 +278264,27 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 4.9%. -67: The balanceable part of the MD step is 57%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 2.8%. +67: Average load imbalance: 1.3%. +67: The balanceable part of the MD step is 66%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.9%. 67: 67: -67: NOTE: 49 % of the run time was spent communicating energies, +67: NOTE: 14 % of the run time was spent in domain decomposition, +67: 6 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: +67: NOTE: 5 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.137 0.034 399.2 +67: Time: 4.735 1.188 398.7 67: (ns/day) (hour/ns) -67: Performance: 22.667 1.059 +67: Performance: 0.655 36.660 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (43 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (1356 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -277679,23 +278362,24 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 4.8%. -67: The balanceable part of the MD step is 56%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 2.7%. +67: Average load imbalance: 3.7%. +67: The balanceable part of the MD step is 71%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 2.6%. 67: 67: -67: NOTE: 49 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options +67: NOTE: 14 % of the run time was spent in domain decomposition, +67: 5 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.143 0.036 399.5 +67: Time: 4.792 1.212 395.4 67: (ns/day) (hour/ns) -67: Performance: 21.697 1.106 +67: Performance: 0.642 37.406 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (47 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (1387 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -277707,8 +278391,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 2145 of the 2145 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -277737,6 +278421,14 @@ 67: 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 67: +67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: +67: This run will generate roughly 0 Mb of data +67: 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -277746,14 +278438,6 @@ 67: There were 5 NOTEs 67: 67: There was 1 WARNING -67: -67: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: -67: This run will generate roughly 0 Mb of data 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used @@ -277773,23 +278457,27 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 3.3%. -67: The balanceable part of the MD step is 59%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 1.9%. +67: Average load imbalance: 3.0%. +67: The balanceable part of the MD step is 69%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 2.1%. +67: 67: +67: NOTE: 11 % of the run time was spent in domain decomposition, +67: 4 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 49 % of the run time was spent communicating energies, +67: NOTE: 9 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.142 0.036 399.0 +67: Time: 5.768 1.442 400.0 67: (ns/day) (hour/ns) -67: Performance: 21.855 1.098 +67: Performance: 0.539 44.510 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (47 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (1640 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -277801,8 +278489,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 2145 of the 2145 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -277866,23 +278554,27 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 10.5%. -67: The balanceable part of the MD step is 34%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 3.5%. +67: Average load imbalance: 1.5%. +67: The balanceable part of the MD step is 70%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 1.0%. 67: 67: -67: NOTE: 48 % of the run time was spent communicating energies, +67: NOTE: 12 % of the run time was spent in domain decomposition, +67: 5 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: +67: NOTE: 17 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: -67: Core t (s) Wall t (s) (%) -67: Time: 0.129 0.032 399.1 -67: (ns/day) (hour/ns) -67: Performance: 23.976 1.001 67: 67: +67: Core t (s) Wall t (s) (%) +67: Time: 5.928 1.486 398.9 +67: (ns/day) (hour/ns) +67: Performance: 0.523 45.865 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (42 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (1656 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 67: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 @@ -277896,8 +278588,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 2145 of the 2145 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -277910,6 +278602,7 @@ 67: group(s), removing these atoms from the COMM removal group(s) 67: 67: +67: 67: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 67: There are 3 atoms that are frozen along less then 3 dimensions and part 67: of COMM removal group(s), due to limitations in the code these still @@ -277917,26 +278610,25 @@ 67: the COMM correction will be too small. 67: 67: Number of degrees of freedom in T-Coupling group System is 25.50 -67: 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 67: +67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: 67: +67: This run will generate roughly 0 Mb of data +67: 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: -67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: -67: This run will generate roughly 0 Mb of data 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 @@ -277954,18 +278646,18 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 48 % of the run time was spent communicating energies, +67: NOTE: 7 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.137 0.034 399.3 +67: Time: 5.231 1.318 397.0 67: (ns/day) (hour/ns) -67: Performance: 22.660 1.059 +67: Performance: 0.590 40.670 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (48 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (1494 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -278001,6 +278693,14 @@ 67: 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 67: +67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: +67: This run will generate roughly 0 Mb of data +67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -278010,14 +278710,6 @@ 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: -67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: -67: This run will generate roughly 0 Mb of data 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 @@ -278035,18 +278727,15 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 48 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.136 0.034 399.4 +67: Time: 5.328 1.340 397.7 67: (ns/day) (hour/ns) -67: Performance: 22.830 1.051 +67: Performance: 0.580 41.354 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (50 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (1543 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -278058,8 +278747,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 2145 of the 2145 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -278116,18 +278805,18 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 48 % of the run time was spent communicating energies, +67: NOTE: 6 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.131 0.033 399.4 +67: Time: 5.286 1.332 396.9 67: (ns/day) (hour/ns) -67: Performance: 23.657 1.015 +67: Performance: 0.584 41.110 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (46 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (1539 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -278169,6 +278858,8 @@ 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: +67: This run will generate roughly 0 Mb of data +67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -278178,8 +278869,6 @@ 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: -67: This run will generate roughly 0 Mb of data 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 @@ -278197,18 +278886,18 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 47 % of the run time was spent communicating energies, +67: NOTE: 5 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.050 0.013 398.7 +67: Time: 4.328 1.092 396.4 67: (ns/day) (hour/ns) -67: Performance: 61.605 0.390 +67: Performance: 0.712 33.694 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (40 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (1296 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -278220,8 +278909,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 2145 of the 2145 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -278246,17 +278935,17 @@ 67: 67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: -67: This run will generate roughly 0 Mb of data 67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. 67: 67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: +67: This run will generate roughly 0 Mb of data 67: 67: There were 4 NOTEs 67: @@ -278278,18 +278967,15 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 47 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.054 0.014 396.2 +67: Time: 4.352 1.096 397.1 67: (ns/day) (hour/ns) -67: Performance: 56.961 0.421 +67: Performance: 0.710 33.826 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (39 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (1292 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -278301,14 +278987,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 2145 of the 2145 non-bonded parameter combinations -67: -67: Generated 2145 of the 2145 1-4 parameter combinations -67: -67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -67: -67: turning H bonds into constraints... +67: Generating 1-4 interactions: fudge = 0.5 67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 67: There are 5 atoms that are fully frozen and part of COMM removal @@ -278323,8 +279003,6 @@ 67: 67: Number of degrees of freedom in T-Coupling group System is 25.50 67: -67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -278335,6 +279013,14 @@ 67: 67: There was 1 WARNING 67: +67: Generated 2145 of the 2145 1-4 parameter combinations +67: +67: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +67: +67: turning H bonds into constraints... +67: +67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +67: 67: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 67: 67: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm @@ -278359,19 +279045,16 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 48 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.055 0.014 398.4 +67: Time: 4.452 1.114 399.6 67: (ns/day) (hour/ns) -67: Performance: 55.949 0.429 +67: Performance: 0.698 34.383 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (40 ms) -67: [----------] 12 tests from FreezeWorks/FreezeGroupTest (491 ms total) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (1300 ms) +67: [----------] 12 tests from FreezeWorks/FreezeGroupTest (16148 ms total) 67: 67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -278390,14 +279073,14 @@ 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 3 of the 3 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 3 of the 3 1-4 parameter combinations 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to -71385089 +67: Setting gen_seed to -8979492 67: 67: Velocities were taken from a Maxwell distribution at 0 K 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -278429,21 +279112,28 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 6.9%. -67: The balanceable part of the MD step is 47%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 3.3%. -67: +67: Average load imbalance: 98.7%. +67: The balanceable part of the MD step is 8%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 7.7%. +67: +67: NOTE: 7.7 % of the available CPU time was lost due to load imbalance +67: in the domain decomposition. +67: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +67: You can also consider manually changing the decomposition (option -dd); +67: e.g. by using fewer domains along the box dimension in which there is +67: considerable inhomogeneity in the simulated system. 67: -67: NOTE: 48 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options +67: NOTE: 30 % of the run time was spent in domain decomposition, +67: 10 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.052 0.013 397.6 +67: Time: 1.000 0.250 399.9 67: (ns/day) (hour/ns) -67: Performance: 119.040 0.202 +67: Performance: 6.220 3.859 67: 67: -67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (17 ms) +67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (544 ms) 67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -278460,25 +279150,25 @@ 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 3 of the 3 non-bonded parameter combinations 67: +67: Generating 1-4 interactions: fudge = 0.5 67: Generated 3 of the 3 1-4 parameter combinations 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to 2147483183 +67: Setting gen_seed to 1006304191 67: 67: Velocities were taken from a Maxwell distribution at 0 K 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 +67: +67: This run will generate roughly 0 Mb of data 67: Net Acceleration in X direction, will not be corrected 67: Net Acceleration in Y direction, will not be corrected 67: Net Acceleration in Z direction, will not be corrected 67: 67: There were 3 NOTEs -67: -67: This run will generate roughly 0 Mb of data 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because verlet-buffer-tolerance is not set or used @@ -278498,22 +279188,20 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 9.1%. -67: The balanceable part of the MD step is 46%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 4.2%. +67: Average load imbalance: 0.8%. +67: The balanceable part of the MD step is 54%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.4%. 67: 67: -67: NOTE: 48 % of the run time was spent communicating energies, +67: NOTE: 6 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.049 0.012 398.4 +67: Time: 2.232 0.566 394.4 67: (ns/day) (hour/ns) -67: Performance: 126.849 0.189 +67: Performance: 2.748 8.733 67: 67: -67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (16 ms) -67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 67: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -278530,15 +279218,6 @@ 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: 67: Generating 1-4 interactions: fudge = 0.5 -67: Generated 3 of the 3 non-bonded parameter combinations -67: -67: Generated 3 of the 3 1-4 parameter combinations -67: -67: Excluding 2 bonded neighbours molecule type 'SOL' -67: -67: Setting gen_seed to -268492853 -67: -67: Velocities were taken from a Maxwell distribution at 0 K 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -278547,11 +279226,22 @@ 67: Net Acceleration in Z direction, will not be corrected 67: 67: There were 3 NOTEs -67: -67: This run will generate roughly 0 Mb of data 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used +67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (652 ms) +67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 +67: Generated 3 of the 3 non-bonded parameter combinations +67: +67: Generated 3 of the 3 1-4 parameter combinations +67: +67: Excluding 2 bonded neighbours molecule type 'SOL' +67: +67: Setting gen_seed to -4227117 +67: +67: Velocities were taken from a Maxwell distribution at 0 K +67: +67: This run will generate roughly 0 Mb of data 67: Using 2 MPI processes 67: Using 2 OpenMP threads per MPI process 67: @@ -278568,21 +279258,22 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 1.8%. -67: The balanceable part of the MD step is 56%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 1.0%. +67: Average load imbalance: 6.2%. +67: The balanceable part of the MD step is 62%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 3.8%. 67: 67: -67: NOTE: 48 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options +67: NOTE: 12 % of the run time was spent in domain decomposition, +67: 5 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.047 0.012 398.7 +67: Time: 4.768 1.192 400.0 67: (ns/day) (hour/ns) -67: Performance: 132.333 0.181 +67: Performance: 1.305 18.397 67: 67: -67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (15 ms) +67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (1299 ms) 67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -278599,14 +279290,14 @@ 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 3 of the 3 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 3 of the 3 1-4 parameter combinations 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to -12746757 +67: Setting gen_seed to -281675825 67: 67: Velocities were taken from a Maxwell distribution at 0 K 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -278637,29 +279328,29 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 5.5%. -67: The balanceable part of the MD step is 54%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 3.0%. +67: Average load imbalance: 1.3%. +67: The balanceable part of the MD step is 43%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.6%. 67: 67: -67: NOTE: 48 % of the run time was spent communicating energies, +67: NOTE: 41 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.046 0.012 398.0 +67: Time: 0.078 0.020 398.9 67: (ns/day) (hour/ns) -67: Performance: 133.807 0.179 +67: Performance: 79.271 0.303 67: 67: -67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (15 ms) -67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (64 ms total) +67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (51 ms) +67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (2548 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 28 tests from 7 test suites ran. (1906 ms total) +67: [==========] 28 tests from 7 test suites ran. (28516 ms total) 67: [ PASSED ] 27 tests. 67: [ SKIPPED ] 1 test, listed below: 67: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -67/91 Test #67: MdrunTestsTwoRanks ........................... Passed 2.25 sec +67/91 Test #67: MdrunTestsTwoRanks ........................... Passed 28.98 sec test 68 Start 68: MdrunSingleRankAlgorithmsTests @@ -278702,7 +279393,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 200 steps, 0.4 ps. -68: Setting the LD random seed to 2042293998 +68: Setting the LD random seed to -16924698 68: 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: @@ -278735,11 +279426,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.014 199.4 +68: Time: 0.039 0.020 199.7 68: (ns/day) (hour/ns) -68: Performance: 2410.562 0.010 -68: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (33 ms) -68: [----------] 1 test from DispersionCorrectionTest (33 ms total) +68: Performance: 1769.034 0.014 +68: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (76 ms) +68: [----------] 1 test from DispersionCorrectionTest (76 ms total) 68: 68: [----------] 1 test from OriresTest 68: [ RUN ] OriresTest.OriresCanRun @@ -278767,7 +279458,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 68: 10 steps, 0.0 ps. -68: Setting the LD random seed to 1602199039 +68: Setting the LD random seed to 1979677470 68: 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: @@ -278794,11 +279485,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.4 +68: Time: 0.034 0.017 199.4 68: (ns/day) (hour/ns) -68: Performance: 118.588 0.202 -68: [ OK ] OriresTest.OriresCanRun (291 ms) -68: [----------] 1 test from OriresTest (291 ms total) +68: Performance: 110.063 0.218 +68: [ OK ] OriresTest.OriresCanRun (576 ms) +68: [----------] 1 test from OriresTest (576 ms total) 68: 68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 68: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -278831,7 +279522,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Dipoles' 68: 20 steps, 0.1 ps. -68: Setting the LD random seed to -1099431985 +68: Setting the LD random seed to 2147414007 68: 68: Generated 1 of the 1 non-bonded parameter combinations 68: @@ -278850,13 +279541,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.046 0.023 199.6 +68: Time: 0.060 0.030 199.5 68: (ns/day) (hour/ns) -68: Performance: 196.294 0.122 +68: Performance: 150.074 0.160 68: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 68: -68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (683 ms) +68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (984 ms) 68: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 68: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 68: The supported numbers are > 1. @@ -278901,7 +279592,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Dipoles' 68: 20 steps, 0.1 ps. -68: Setting the LD random seed to -1648493123 +68: Setting the LD random seed to -293605458 68: 68: Generated 1 of the 1 non-bonded parameter combinations 68: @@ -278918,18 +279609,18 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.035 0.018 199.5 +68: Time: 0.054 0.027 199.6 68: (ns/day) (hour/ns) -68: Performance: 254.963 0.094 +68: Performance: 167.963 0.143 68: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (245 ms) -68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (929 ms total) +68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (489 ms) +68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1476 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 5 tests from 3 test suites ran. (1319 ms total) +68: [==========] 5 tests from 3 test suites ran. (2196 ms total) 68: [ PASSED ] 5 tests. -68/91 Test #68: MdrunSingleRankAlgorithmsTests ............... Passed 1.60 sec +68/91 Test #68: MdrunSingleRankAlgorithmsTests ............... Passed 2.55 sec test 69 Start 69: Minimize1RankTests @@ -278957,6 +279648,7 @@ 69: Generated 330891 of the 330891 1-4 parameter combinations 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' +69: 69: Number of degrees of freedom in T-Coupling group System is 27.00 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: @@ -278964,6 +279656,7 @@ 69: You might want to consider using PME electrostatics. 69: 69: +69: This run will generate roughly 0 Mb of data 69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 69: COM removal frequency is set to (4). @@ -278974,8 +279667,6 @@ 69: 69: 69: There were 4 NOTEs -69: -69: This run will generate roughly 0 Mb of data 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Using 1 MPI process @@ -279001,7 +279692,7 @@ 69: Maximum force = 1.8629774e+02 on atom 13 69: Norm of force = 8.7722025e+01 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (97 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (323 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -279028,6 +279719,8 @@ 69: 69: 69: +69: This run will generate roughly 0 Mb of data +69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -279037,8 +279730,6 @@ 69: 69: 69: There were 4 NOTEs -69: -69: This run will generate roughly 0 Mb of data 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Using 1 MPI process @@ -279067,7 +279758,7 @@ 69: Maximum force = 4.2726288e+02 on atom 13 69: Norm of force = 1.8452569e+02 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (86 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (520 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -279080,8 +279771,8 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: -69: Generating 1-4 interactions: fudge = 1 69: Generated 20503 of the 20503 non-bonded parameter combinations +69: Generating 1-4 interactions: fudge = 1 69: 69: Generated 17396 of the 20503 1-4 parameter combinations 69: @@ -279097,6 +279788,8 @@ 69: 69: 69: +69: This run will generate roughly 0 Mb of data +69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -279106,8 +279799,6 @@ 69: 69: 69: There were 4 NOTEs -69: -69: This run will generate roughly 0 Mb of data 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Using 1 MPI process @@ -279133,7 +279824,7 @@ 69: Maximum force = 9.9988652e+03 on atom 9 69: Norm of force = 4.6166996e+03 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (33 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (88 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -279146,8 +279837,8 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: -69: Generating 1-4 interactions: fudge = 1 69: Generated 20503 of the 20503 non-bonded parameter combinations +69: Generating 1-4 interactions: fudge = 1 69: 69: Generated 17396 of the 20503 1-4 parameter combinations 69: @@ -279167,6 +279858,8 @@ 69: 69: 69: +69: This run will generate roughly 0 Mb of data +69: 69: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -279176,8 +279869,6 @@ 69: 69: 69: There were 5 NOTEs -69: -69: This run will generate roughly 0 Mb of data 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Using 1 MPI process @@ -279187,7 +279878,7 @@ 69: NOTE: The number of threads is not equal to the number of (logical) cpus 69: and the -pin option is set to auto: will not pin threads to cpus. 69: This can lead to significant performance degradation. -69: Consider using -pin on (and -pinoffset in case you run multiple jobs). +69: e you run multiple jobs). 69: 69: Polak-Ribiere Conjugate Gradients: 69: Tolerance (Fmax) = 1.00000e+01 @@ -279206,8 +279897,8 @@ 69: Maximum force = 7.4208784e+03 on atom 9 69: Norm of force = 3.5692952e+03 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (33 ms) -69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 +69: Consider using -pin on (and -pinoffset in cas[ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (43 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -279219,8 +279910,8 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: -69: Generating 1-4 interactions: fudge = 0.5 69: Generated 2145 of the 2145 non-bonded parameter combinations +69: Generating 1-4 interactions: fudge = 0.5 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: @@ -279228,19 +279919,20 @@ 69: 69: turning all bonds into constraints... 69: -69: Cleaning up constraints and constant bonded interactions with virtual sites -69: -69: Removed 18 Angles with virtual sites, 21 left -69: 69: NOTE 3 [file unknown]: 69: You are using constraints on all bonds, whereas the forcefield has been 69: parametrized only with constraints involving hydrogen atoms. We suggest 69: using constraints = h-bonds instead, this will also improve performance. 69: 69: +69: Cleaning up constraints and constant bonded interactions with virtual sites +69: +69: Removed 18 Angles with virtual sites, 21 left +69: 69: Removed 10 Proper Dih.s with virtual sites, 44 left 69: 69: Converted 15 Constraints with virtual sites to connections, 7 left +69: 69: Number of degrees of freedom in T-Coupling group System is 23.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: @@ -279249,6 +279941,7 @@ 69: You might want to consider using PME electrostatics. 69: 69: +69: This run will generate roughly 0 Mb of data 69: 69: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 69: COM removal frequency is set to (4). @@ -279259,8 +279952,6 @@ 69: 69: 69: There were 5 NOTEs -69: -69: This run will generate roughly 0 Mb of data 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -279288,8 +279979,8 @@ 69: Maximum force = 4.5703290e+02 on atom 17 69: Norm of force = 1.8327769e+02 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (5 ms) -69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (8 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -279301,8 +279992,8 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: -69: Generating 1-4 interactions: fudge = 0.5 69: Generated 2145 of the 2145 non-bonded parameter combinations +69: Generating 1-4 interactions: fudge = 0.5 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: @@ -279336,6 +280027,8 @@ 69: 69: 69: +69: This run will generate roughly 0 Mb of data +69: 69: NOTE 6 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -279345,8 +280038,6 @@ 69: 69: 69: There were 6 NOTEs -69: -69: This run will generate roughly 0 Mb of data 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -279377,8 +280068,8 @@ 69: Maximum force = 2.1831454e+02 on atom 17 69: Norm of force = 7.9220636e+01 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (5 ms) -69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (263 ms total) +69: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (8 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (994 ms total) 69: 69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -279398,6 +280089,8 @@ 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: +69: This run will generate roughly 0 Mb of data +69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -279407,8 +280100,6 @@ 69: 69: 69: There were 3 NOTEs -69: -69: This run will generate roughly 0 Mb of data 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Using 1 MPI process @@ -279431,7 +280122,7 @@ 69: Maximum force = 4.0132279e+00 on atom 1 69: Norm of force = 1.6383933e+00 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms) +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (26 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -279449,6 +280140,8 @@ 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: +69: This run will generate roughly 0 Mb of data +69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -279458,8 +280151,6 @@ 69: 69: 69: There were 3 NOTEs -69: -69: This run will generate roughly 0 Mb of data 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Using 1 MPI process @@ -279485,8 +280176,13 @@ 69: Maximum force = 2.5781672e+00 on atom 1 69: Norm of force = 1.0525324e+00 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (2 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (35 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 +69: Generated 1 of the 1 non-bonded parameter combinations +69: +69: Excluding 1 bonded neighbours molecule type 'Argon' +69: +69: This run will generate roughly 0 Mb of data 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -279502,9 +280198,6 @@ 69: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 69: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 69: -69: Generated 1 of the 1 non-bonded parameter combinations -69: -69: Excluding 1 bonded neighbours molecule type 'Argon' 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -279518,8 +280211,6 @@ 69: There were 3 NOTEs 69: 69: There was 1 WARNING -69: -69: This run will generate roughly 0 Mb of data 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Using 1 MPI process @@ -279547,7 +280238,7 @@ 69: Maximum force = 2.5781672e+00 on atom 1 69: Norm of force = 1.0525324e+00 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (35 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -279560,8 +280251,8 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: -69: Generated 20503 of the 20503 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 1 +69: Generated 20503 of the 20503 non-bonded parameter combinations 69: 69: Generated 17396 of the 20503 1-4 parameter combinations 69: @@ -279575,6 +280266,8 @@ 69: 69: 69: +69: This run will generate roughly 0 Mb of data +69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -279584,8 +280277,6 @@ 69: 69: 69: There were 4 NOTEs -69: -69: This run will generate roughly 0 Mb of data 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Using 1 MPI process @@ -279611,9 +280302,7 @@ 69: Maximum force = 9.9704248e+03 on atom 9 69: Norm of force = 4.6227540e+03 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (33 ms) -69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 -69: +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 69: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 69: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -279624,6 +280313,8 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: +69: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (96 ms) +69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 69: Generated 20503 of the 20503 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 1 69: @@ -279639,6 +280330,8 @@ 69: 69: 69: +69: This run will generate roughly 0 Mb of data +69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -279648,8 +280341,6 @@ 69: 69: 69: There were 4 NOTEs -69: -69: This run will generate roughly 0 Mb of data 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Using 1 MPI process @@ -279678,7 +280369,7 @@ 69: Maximum force = 7.5018242e+03 on atom 9 69: Norm of force = 3.6139019e+03 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (33 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (37 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -279695,8 +280386,8 @@ 69: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 69: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 69: -69: Generating 1-4 interactions: fudge = 1 69: Generated 20503 of the 20503 non-bonded parameter combinations +69: Generating 1-4 interactions: fudge = 1 69: 69: Generated 17396 of the 20503 1-4 parameter combinations 69: @@ -279710,6 +280401,8 @@ 69: 69: 69: +69: This run will generate roughly 0 Mb of data +69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -279721,8 +280414,6 @@ 69: There were 4 NOTEs 69: 69: There was 1 WARNING -69: -69: This run will generate roughly 0 Mb of data 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Using 1 MPI process @@ -279761,13 +280452,13 @@ 69: Maximum force = 1.2685491e+04 on atom 10 69: Norm of force = 6.0643622e+03 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (34 ms) -69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (109 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (42 ms) +69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (275 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 12 tests from 2 test suites ran. (433 ms total) +69: [==========] 12 tests from 2 test suites ran. (1316 ms total) 69: [ PASSED ] 12 tests. -69/91 Test #69: Minimize1RankTests ........................... Passed 0.78 sec +69/91 Test #69: Minimize1RankTests ........................... Passed 1.79 sec test 70 Start 70: Minimize2RankTests @@ -279839,7 +280530,7 @@ 70: Maximum force = 1.8629736e+02 on atom 13 70: Norm of force = 8.7722017e+01 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (98 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (1108 ms) 70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -279866,6 +280557,8 @@ 70: 70: 70: +70: This run will generate roughly 0 Mb of data +70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 70: COM removal frequency is set to (4). 70: Other settings require a global communication frequency of 100. @@ -279875,8 +280568,6 @@ 70: 70: 70: There were 4 NOTEs -70: -70: This run will generate roughly 0 Mb of data 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: Using 2 MPI processes @@ -279905,7 +280596,7 @@ 70: Maximum force = 4.2726562e+02 on atom 13 70: Norm of force = 1.8452687e+02 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (88 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (1160 ms) 70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -279918,8 +280609,8 @@ 70: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 70: setting nstcomm equal to nstcalcenergy for less overhead 70: -70: Generating 1-4 interactions: fudge = 1 70: Generated 20503 of the 20503 non-bonded parameter combinations +70: Generating 1-4 interactions: fudge = 1 70: 70: Generated 17396 of the 20503 1-4 parameter combinations 70: @@ -279935,6 +280626,8 @@ 70: 70: 70: +70: This run will generate roughly 0 Mb of data +70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 70: COM removal frequency is set to (4). 70: Other settings require a global communication frequency of 100. @@ -279944,8 +280637,6 @@ 70: 70: 70: There were 4 NOTEs -70: -70: This run will generate roughly 0 Mb of data 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: Using 2 MPI processes @@ -279971,7 +280662,7 @@ 70: Maximum force = 9.9988643e+03 on atom 9 70: Norm of force = 4.6166993e+03 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (35 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (1023 ms) 70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -279984,8 +280675,8 @@ 70: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 70: setting nstcomm equal to nstcalcenergy for less overhead 70: -70: Generating 1-4 interactions: fudge = 1 70: Generated 20503 of the 20503 non-bonded parameter combinations +70: Generating 1-4 interactions: fudge = 1 70: 70: Generated 17396 of the 20503 1-4 parameter combinations 70: @@ -280005,6 +280696,8 @@ 70: 70: 70: +70: This run will generate roughly 0 Mb of data +70: 70: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 70: COM removal frequency is set to (4). 70: Other settings require a global communication frequency of 100. @@ -280014,8 +280707,6 @@ 70: 70: 70: There were 5 NOTEs -70: -70: This run will generate roughly 0 Mb of data 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: Using 2 MPI processes @@ -280044,7 +280735,7 @@ 70: Maximum force = 7.4208867e+03 on atom 9 70: Norm of force = 3.5692995e+03 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (34 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (1167 ms) 70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -280057,8 +280748,8 @@ 70: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 70: setting nstcomm equal to nstcalcenergy for less overhead 70: -70: Generating 1-4 interactions: fudge = 0.5 70: Generated 2145 of the 2145 non-bonded parameter combinations +70: Generating 1-4 interactions: fudge = 0.5 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: @@ -280071,14 +280762,6 @@ 70: parametrized only with constraints involving hydrogen atoms. We suggest 70: using constraints = h-bonds instead, this will also improve performance. 70: -70: -70: Cleaning up constraints and constant bonded interactions with virtual sites -70: -70: Removed 18 Angles with virtual sites, 21 left -70: -70: Removed 10 Proper Dih.s with virtual sites, 44 left -70: -70: Converted 15 Constraints with virtual sites to connections, 7 left 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: @@ -280097,8 +280780,6 @@ 70: 70: 70: There were 5 NOTEs -70: -70: This run will generate roughly 0 Mb of data 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280107,6 +280788,16 @@ 70: Using 2 OpenMP threads per MPI process 70: 70: +70: Cleaning up constraints and constant bonded interactions with virtual sites +70: +70: Removed 18 Angles with virtual sites, 21 left +70: +70: Removed 10 Proper Dih.s with virtual sites, 44 left +70: +70: Converted 15 Constraints with virtual sites to connections, 7 left +70: +70: This run will generate roughly 0 Mb of data +70: 70: NOTE: The number of threads is not equal to the number of (logical) cpus 70: and the -pin option is set to auto: will not pin threads to cpus. 70: This can lead to significant performance degradation. @@ -280126,7 +280817,7 @@ 70: Maximum force = 4.5703293e+02 on atom 17 70: Norm of force = 1.8327771e+02 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (6 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (1672 ms) 70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -280139,8 +280830,8 @@ 70: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 70: setting nstcomm equal to nstcalcenergy for less overhead 70: -70: Generating 1-4 interactions: fudge = 0.5 70: Generated 2145 of the 2145 non-bonded parameter combinations +70: Generating 1-4 interactions: fudge = 0.5 70: 70: Generated 2145 of the 2145 1-4 parameter combinations 70: @@ -280165,6 +280856,8 @@ 70: Removed 10 Proper Dih.s with virtual sites, 44 left 70: 70: Converted 15 Constraints with virtual sites to connections, 7 left +70: +70: This run will generate roughly 0 Mb of data 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: @@ -280183,8 +280876,6 @@ 70: 70: 70: There were 6 NOTEs -70: -70: This run will generate roughly 0 Mb of data 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280215,8 +280906,8 @@ 70: Maximum force = 2.1833974e+02 on atom 17 70: Norm of force = 7.9218953e+01 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (7 ms) -70: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (270 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (2788 ms) +70: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (8926 ms total) 70: 70: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -280234,6 +280925,8 @@ 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' +70: +70: This run will generate roughly 0 Mb of data 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: @@ -280245,8 +280938,6 @@ 70: 70: 70: There were 3 NOTEs -70: -70: This run will generate roughly 0 Mb of data 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: Using 2 MPI processes @@ -280269,7 +280960,7 @@ 70: Maximum force = 4.0132279e+00 on atom 3 70: Norm of force = 1.6383933e+00 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms) +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (208 ms) 70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -280287,6 +280978,8 @@ 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: +70: This run will generate roughly 0 Mb of data +70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 70: COM removal frequency is set to (4). 70: Other settings require a global communication frequency of 100. @@ -280296,8 +280989,6 @@ 70: 70: 70: There were 3 NOTEs -70: -70: This run will generate roughly 0 Mb of data 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: Using 2 MPI processes @@ -280323,7 +281014,7 @@ 70: Maximum force = 2.5781672e+00 on atom 3 70: Norm of force = 1.0525324e+00 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (2 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (87 ms) 70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -280345,6 +281036,8 @@ 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: +70: This run will generate roughly 0 Mb of data +70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 70: COM removal frequency is set to (4). 70: Other settings require a global communication frequency of 100. @@ -280356,9 +281049,7 @@ 70: There were 3 NOTEs 70: 70: There was 1 WARNING -70: -70: This run will generate roughly 0 Mb of data -70: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (1 ms) +70: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (7 ms) 70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -280371,8 +281062,8 @@ 70: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 70: setting nstcomm equal to nstcalcenergy for less overhead 70: -70: Generating 1-4 interactions: fudge = 1 70: Generated 20503 of the 20503 non-bonded parameter combinations +70: Generating 1-4 interactions: fudge = 1 70: 70: Generated 17396 of the 20503 1-4 parameter combinations 70: @@ -280422,7 +281113,7 @@ 70: Maximum force = 9.9704248e+03 on atom 9 70: Norm of force = 4.6227568e+03 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (41 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (464 ms) 70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -280435,8 +281126,8 @@ 70: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 70: setting nstcomm equal to nstcalcenergy for less overhead 70: -70: Generating 1-4 interactions: fudge = 1 70: Generated 20503 of the 20503 non-bonded parameter combinations +70: Generating 1-4 interactions: fudge = 1 70: 70: Generated 17396 of the 20503 1-4 parameter combinations 70: @@ -280450,6 +281141,8 @@ 70: 70: 70: +70: This run will generate roughly 0 Mb of data +70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 70: COM removal frequency is set to (4). 70: Other settings require a global communication frequency of 100. @@ -280459,8 +281152,6 @@ 70: 70: 70: There were 4 NOTEs -70: -70: This run will generate roughly 0 Mb of data 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: Using 2 MPI processes @@ -280489,7 +281180,7 @@ 70: Maximum force = 7.5018237e+03 on atom 9 70: Norm of force = 3.6139019e+03 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (51 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (52 ms) 70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -280506,8 +281197,8 @@ 70: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 70: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 70: -70: Generating 1-4 interactions: fudge = 1 70: Generated 20503 of the 20503 non-bonded parameter combinations +70: Generating 1-4 interactions: fudge = 1 70: 70: Generated 17396 of the 20503 1-4 parameter combinations 70: @@ -280521,6 +281212,7 @@ 70: 70: 70: +70: 70: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 70: COM removal frequency is set to (4). 70: Other settings require a global communication frequency of 100. @@ -280532,15 +281224,14 @@ 70: There were 4 NOTEs 70: 70: There was 1 WARNING -70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (49 ms) -70: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (151 ms total) +70: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (44 ms) +70: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (867 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 12 tests from 2 test suites ran. (494 ms total) +70: [==========] 12 tests from 2 test suites ran. (9895 ms total) 70: [ PASSED ] 12 tests. -70/91 Test #70: Minimize2RankTests ........................... Passed 0.85 sec +70/91 Test #70: Minimize2RankTests ........................... Passed 10.35 sec test 71 Start 71: MdrunNonIntegratorTests @@ -280561,9 +281252,9 @@ 71: 71: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 71: total useful -71: Ewald all geom. 4xM 7.182 7.1817 0.1657 0.0877 -71: [ OK ] NonbondedBenchTest.BasicEndToEndTest (12 ms) -71: [----------] 1 test from NonbondedBenchTest (12 ms total) +71: Ewald all geom. 4xM 16.727 16.7274 0.0712 0.0376 +71: [ OK ] NonbondedBenchTest.BasicEndToEndTest (36 ms) +71: [----------] 1 test from NonbondedBenchTest (42 ms total) 71: 71: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -280614,10 +281305,13 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 46 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.042 0.021 199.4 +71: Time: 0.156 0.078 199.9 71: (ns/day) (hour/ns) -71: Performance: 68.913 0.348 +71: Performance: 18.784 1.278 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -280634,18 +281328,18 @@ 71: trr version: GMX_trn_file (single precision) 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 28 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 194.1 +71: Time: 0.001 0.001 189.8 71: (ns/day) (hour/ns) -71: Performance: 4444.873 0.005 +71: Performance: 2505.325 0.010 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (27 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (175 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -280695,9 +281389,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.026 0.013 199.4 +71: Time: 0.036 0.018 199.7 71: (ns/day) (hour/ns) -71: Performance: 113.309 0.212 +71: Performance: 81.102 0.296 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -280713,18 +281407,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 26 % of the run time was spent in pair search, +71: NOTE: 19 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 192.6 +71: Time: 0.001 0.000 191.0 71: (ns/day) (hour/ns) -71: Performance: 5033.165 0.005 +71: Performance: 3290.915 0.007 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (18 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (33 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -280770,9 +281464,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.025 0.012 199.5 +71: Time: 0.039 0.020 199.6 71: (ns/day) (hour/ns) -71: Performance: 118.123 0.203 +71: Performance: 74.489 0.322 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 @@ -280789,18 +281483,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 26 % of the run time was spent in pair search, +71: NOTE: 19 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 193.0 +71: Time: 0.001 0.000 192.2 71: (ns/day) (hour/ns) -71: Performance: 4509.951 0.005 +71: Performance: 3445.522 0.007 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (18 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (34 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -280846,9 +281540,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.024 0.012 199.6 +71: Time: 0.025 0.012 199.5 71: (ns/day) (hour/ns) -71: Performance: 119.772 0.200 +71: Performance: 118.314 0.203 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -280865,18 +281559,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 27 % of the run time was spent in pair search, +71: NOTE: 19 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 194.2 +71: Time: 0.001 0.000 192.1 71: (ns/day) (hour/ns) -71: Performance: 4731.639 0.005 +71: Performance: 3257.850 0.007 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (17 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (28 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -280935,9 +281629,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.028 0.014 199.5 +71: Time: 0.038 0.019 199.5 71: (ns/day) (hour/ns) -71: Performance: 105.914 0.227 +71: Performance: 76.565 0.313 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -280953,18 +281647,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 27 % of the run time was spent in pair search, +71: NOTE: 24 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 193.3 +71: Time: 0.001 0.000 192.7 71: (ns/day) (hour/ns) -71: Performance: 5057.959 0.005 +71: Performance: 4029.165 0.006 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (114 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (207 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -281022,10 +281716,13 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 19 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.039 0.019 199.6 +71: Time: 0.298 0.149 200.0 71: (ns/day) (hour/ns) -71: Performance: 76.098 0.315 +71: Performance: 9.848 2.437 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -281041,18 +281738,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 20 % of the run time was spent in pair search, +71: NOTE: 25 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 190.1 +71: Time: 0.001 0.000 190.8 71: (ns/day) (hour/ns) -71: Performance: 7413.470 0.003 +71: Performance: 5138.110 0.005 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (110 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (411 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -281107,9 +281804,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.035 0.018 199.5 +71: Time: 0.039 0.019 199.7 71: (ns/day) (hour/ns) -71: Performance: 82.708 0.290 +71: Performance: 75.387 0.318 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 @@ -281126,18 +281823,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 31 % of the run time was spent in pair search, +71: NOTE: 30 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 192.4 +71: Time: 0.001 0.000 191.6 71: (ns/day) (hour/ns) -71: Performance: 3954.168 0.006 +71: Performance: 4454.515 0.005 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (121 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (200 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -281192,9 +281889,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.081 0.041 199.7 +71: Time: 0.041 0.021 199.7 71: (ns/day) (hour/ns) -71: Performance: 36.182 0.663 +71: Performance: 71.300 0.337 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -281211,18 +281908,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 23 % of the run time was spent in pair search, +71: NOTE: 26 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 191.0 +71: Time: 0.001 0.000 192.8 71: (ns/day) (hour/ns) -71: Performance: 6725.539 0.004 +71: Performance: 4731.639 0.005 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (137 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (159 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -281306,9 +282003,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.056 0.028 199.6 +71: Time: 0.408 0.204 199.9 71: (ns/day) (hour/ns) -71: Performance: 52.464 0.457 +71: Performance: 7.195 3.336 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -281326,18 +282023,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 29 % of the run time was spent in pair search, +71: NOTE: 42 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 193.6 +71: Time: 0.441 0.221 200.0 71: (ns/day) (hour/ns) -71: Performance: 2971.825 0.008 +71: Performance: 6.654 3.607 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (256 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (544 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -281421,9 +282118,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.055 0.028 199.6 +71: Time: 0.352 0.176 199.9 71: (ns/day) (hour/ns) -71: Performance: 52.951 0.453 +71: Performance: 8.349 2.874 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -281441,18 +282138,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 22 % of the run time was spent in pair search, +71: NOTE: 41 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 192.3 +71: Time: 0.217 0.108 199.9 71: (ns/day) (hour/ns) -71: Performance: 4366.119 0.005 +71: Performance: 13.543 1.772 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (55 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (447 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -281531,9 +282228,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.054 0.027 199.6 +71: Time: 0.093 0.046 199.5 71: (ns/day) (hour/ns) -71: Performance: 54.764 0.438 +71: Performance: 31.600 0.759 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 @@ -281552,18 +282249,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 20 % of the run time was spent in pair search, +71: NOTE: 27 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 189.5 +71: Time: 0.002 0.001 193.4 71: (ns/day) (hour/ns) -71: Performance: 3747.320 0.006 +71: Performance: 1475.945 0.016 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (154 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (144 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -281642,9 +282339,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.042 0.021 199.6 +71: Time: 0.041 0.020 199.5 71: (ns/day) (hour/ns) -71: Performance: 69.067 0.347 +71: Performance: 72.313 0.332 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 @@ -281663,19 +282360,19 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 71 % of the run time was spent in pair search, +71: NOTE: 36 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.113 0.056 199.9 +71: Time: 0.265 0.133 199.9 71: (ns/day) (hour/ns) -71: Performance: 26.035 0.922 +71: Performance: 11.080 2.166 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (273 ms) -71: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1308 ms total) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (343 ms) +71: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2731 ms total) 71: 71: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -281743,9 +282440,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.072 0.036 199.6 +71: Time: 0.042 0.021 199.4 71: (ns/day) (hour/ns) -71: Performance: 40.714 0.589 +71: Performance: 70.148 0.342 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -281761,18 +282458,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 22 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 169.9 +71: Time: 0.001 0.001 184.2 71: (ns/day) (hour/ns) -71: Performance: 3089.566 0.008 +71: Performance: 1975.816 0.012 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (188 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (46 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -281838,9 +282535,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.048 0.024 199.5 +71: Time: 0.041 0.021 199.4 71: (ns/day) (hour/ns) -71: Performance: 61.503 0.390 +71: Performance: 71.388 0.336 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -281856,18 +282553,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 25 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 178.4 +71: Time: 0.001 0.001 183.5 71: (ns/day) (hour/ns) -71: Performance: 2378.608 0.010 +71: Performance: 2209.682 0.011 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (35 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (44 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -281933,9 +282630,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.035 0.018 199.3 +71: Time: 0.098 0.049 199.7 71: (ns/day) (hour/ns) -71: Performance: 83.376 0.288 +71: Performance: 30.066 0.798 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -281951,18 +282648,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 25 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 182.0 +71: Time: 0.001 0.001 181.5 71: (ns/day) (hour/ns) -71: Performance: 2621.529 0.009 +71: Performance: 2223.238 0.011 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (63 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (67 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -282028,9 +282725,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.034 0.017 199.3 +71: Time: 0.040 0.020 198.7 71: (ns/day) (hour/ns) -71: Performance: 86.569 0.277 +71: Performance: 72.125 0.333 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -282046,18 +282743,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 23 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 183.1 +71: Time: 0.001 0.001 179.9 71: (ns/day) (hour/ns) -71: Performance: 2416.867 0.010 +71: Performance: 2063.159 0.012 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (27 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (48 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -282123,9 +282820,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.033 0.016 199.3 +71: Time: 0.064 0.032 199.6 71: (ns/day) (hour/ns) -71: Performance: 89.805 0.267 +71: Performance: 46.085 0.521 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -282141,18 +282838,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 24 % of the run time was spent in pair search, +71: NOTE: 19 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 177.2 +71: Time: 0.002 0.001 186.6 71: (ns/day) (hour/ns) -71: Performance: 2161.612 0.011 +71: Performance: 1429.041 0.017 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (26 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (79 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -282218,9 +282915,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.034 0.017 199.3 +71: Time: 0.048 0.024 199.4 71: (ns/day) (hour/ns) -71: Performance: 85.100 0.282 +71: Performance: 61.453 0.391 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -282236,18 +282933,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 22 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 183.5 +71: Time: 0.001 0.001 180.4 71: (ns/day) (hour/ns) -71: Performance: 2216.041 0.011 +71: Performance: 2075.672 0.012 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (28 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (123 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -282313,9 +283010,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.032 0.016 199.3 +71: Time: 0.055 0.028 199.5 71: (ns/day) (hour/ns) -71: Performance: 90.132 0.266 +71: Performance: 52.941 0.453 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -282331,18 +283028,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 25 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 180.8 +71: Time: 0.001 0.001 180.7 71: (ns/day) (hour/ns) -71: Performance: 2539.404 0.009 +71: Performance: 2199.427 0.011 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (26 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (55 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -282408,9 +283105,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.032 0.016 199.3 +71: Time: 0.103 0.052 199.7 71: (ns/day) (hour/ns) -71: Performance: 90.371 0.266 +71: Performance: 28.384 0.846 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -282426,18 +283123,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 24 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 172.4 +71: Time: 0.001 0.001 176.9 71: (ns/day) (hour/ns) -71: Performance: 2441.773 0.010 +71: Performance: 2092.593 0.011 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (26 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (75 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -282503,9 +283200,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.034 0.017 199.3 +71: Time: 0.043 0.022 199.3 71: (ns/day) (hour/ns) -71: Performance: 86.041 0.279 +71: Performance: 67.756 0.354 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -282521,18 +283218,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 24 % of the run time was spent in pair search, +71: NOTE: 14 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 181.3 +71: Time: 0.001 0.001 180.0 71: (ns/day) (hour/ns) -71: Performance: 2423.522 0.010 +71: Performance: 2151.797 0.011 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (27 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (44 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -282598,9 +283295,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.033 0.017 199.3 +71: Time: 0.047 0.024 199.5 71: (ns/day) (hour/ns) -71: Performance: 88.900 0.270 +71: Performance: 62.207 0.386 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -282616,18 +283313,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 24 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 181.1 +71: Time: 0.001 0.001 183.0 71: (ns/day) (hour/ns) -71: Performance: 2588.485 0.009 +71: Performance: 2039.256 0.012 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (26 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (51 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -282693,9 +283390,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.035 0.018 199.1 +71: Time: 0.045 0.023 199.4 71: (ns/day) (hour/ns) -71: Performance: 83.478 0.288 +71: Performance: 64.411 0.373 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -282711,18 +283408,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 24 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 181.5 +71: Time: 0.001 0.001 182.7 71: (ns/day) (hour/ns) -71: Performance: 2573.347 0.009 +71: Performance: 2104.028 0.011 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (27 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (42 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -282787,10 +283484,13 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 27 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.041 0.021 199.6 +71: Time: 0.089 0.045 199.8 71: (ns/day) (hour/ns) -71: Performance: 70.730 0.339 +71: Performance: 32.813 0.731 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -282806,18 +283506,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 24 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 180.1 +71: Time: 0.010 0.005 196.2 71: (ns/day) (hour/ns) -71: Performance: 2684.355 0.009 +71: Performance: 275.285 0.087 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (31 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (105 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -282882,10 +283579,13 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 37 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.041 0.021 199.6 +71: Time: 0.240 0.120 199.9 71: (ns/day) (hour/ns) -71: Performance: 71.550 0.335 +71: Performance: 12.226 1.963 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -282901,18 +283601,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 20 % of the run time was spent in pair search, +71: NOTE: 15 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 181.9 +71: Time: 0.001 0.001 172.5 71: (ns/day) (hour/ns) -71: Performance: 1874.230 0.013 +71: Performance: 2642.897 0.009 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (30 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (164 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -282977,10 +283677,13 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 19 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.038 0.019 199.6 +71: Time: 0.217 0.108 199.9 71: (ns/day) (hour/ns) -71: Performance: 77.930 0.308 +71: Performance: 13.559 1.770 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -282996,18 +283699,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 25 % of the run time was spent in pair search, +71: NOTE: 19 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 181.2 +71: Time: 0.001 0.001 173.4 71: (ns/day) (hour/ns) -71: Performance: 2666.924 0.009 +71: Performance: 2182.286 0.011 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (29 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (199 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -283072,10 +283775,13 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 35 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.039 0.020 199.5 +71: Time: 0.137 0.068 199.9 71: (ns/day) (hour/ns) -71: Performance: 74.728 0.321 +71: Performance: 21.490 1.117 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -283091,18 +283797,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 22 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 171.2 +71: Time: 0.001 0.001 177.4 71: (ns/day) (hour/ns) -71: Performance: 2469.176 0.010 +71: Performance: 2117.043 0.011 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (30 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (159 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -283167,10 +283873,13 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 20 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.044 0.022 199.6 +71: Time: 0.440 0.220 200.0 71: (ns/day) (hour/ns) -71: Performance: 65.963 0.364 +71: Performance: 6.674 3.596 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -283186,18 +283895,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 24 % of the run time was spent in pair search, +71: NOTE: 48 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 179.5 +71: Time: 0.233 0.117 199.8 71: (ns/day) (hour/ns) -71: Performance: 2513.502 0.010 +71: Performance: 12.601 1.905 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (33 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (423 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -283263,9 +283972,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.043 0.021 199.5 +71: Time: 0.050 0.025 199.7 71: (ns/day) (hour/ns) -71: Performance: 68.482 0.350 +71: Performance: 58.144 0.413 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -283281,18 +283990,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 23 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 179.7 +71: Time: 0.001 0.001 181.3 71: (ns/day) (hour/ns) -71: Performance: 2715.114 0.009 +71: Performance: 2061.089 0.012 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (31 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (48 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -283358,9 +284067,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.044 0.022 199.6 +71: Time: 0.058 0.029 199.7 71: (ns/day) (hour/ns) -71: Performance: 67.189 0.357 +71: Performance: 50.250 0.478 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -283376,18 +284085,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 25 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 181.3 +71: Time: 0.001 0.005 26.4 71: (ns/day) (hour/ns) -71: Performance: 2603.801 0.009 +71: Performance: 308.709 0.078 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (32 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (73 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -283453,9 +284159,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.041 0.020 199.6 +71: Time: 0.049 0.025 199.7 71: (ns/day) (hour/ns) -71: Performance: 72.007 0.333 +71: Performance: 59.606 0.403 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -283471,18 +284177,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 22 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 179.6 +71: Time: 0.001 0.001 182.1 71: (ns/day) (hour/ns) -71: Performance: 2561.577 0.009 +71: Performance: 1930.011 0.012 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (30 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (54 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -283548,9 +284254,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.041 0.020 199.6 +71: Time: 0.072 0.036 199.8 71: (ns/day) (hour/ns) -71: Performance: 72.120 0.333 +71: Performance: 40.633 0.591 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -283566,18 +284272,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 25 % of the run time was spent in pair search, +71: NOTE: 19 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 182.0 +71: Time: 0.001 0.001 178.8 71: (ns/day) (hour/ns) -71: Performance: 2689.041 0.009 +71: Performance: 1991.786 0.012 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (30 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (71 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -283643,9 +284349,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.041 0.020 199.6 +71: Time: 0.041 0.021 199.7 71: (ns/day) (hour/ns) -71: Performance: 72.167 0.333 +71: Performance: 71.006 0.338 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -283661,18 +284367,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 24 % of the run time was spent in pair search, +71: NOTE: 19 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 184.9 +71: Time: 0.001 0.001 181.2 71: (ns/day) (hour/ns) -71: Performance: 2332.675 0.010 +71: Performance: 2043.993 0.012 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (30 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (60 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -283737,10 +284443,13 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 21 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.040 0.020 199.5 +71: Time: 0.416 0.208 200.0 71: (ns/day) (hour/ns) -71: Performance: 72.842 0.329 +71: Performance: 7.053 3.403 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -283756,18 +284465,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 22 % of the run time was spent in pair search, +71: NOTE: 23 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 183.0 +71: Time: 0.001 0.001 180.9 71: (ns/day) (hour/ns) -71: Performance: 1920.983 0.012 +71: Performance: 2040.607 0.012 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (31 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (303 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -283827,10 +284536,13 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 48 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.030 0.015 199.4 +71: Time: 0.268 0.134 199.9 71: (ns/day) (hour/ns) -71: Performance: 96.427 0.249 +71: Performance: 10.963 2.189 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -283847,18 +284559,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 23 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 178.1 +71: Time: 0.001 0.001 182.1 71: (ns/day) (hour/ns) -71: Performance: 2254.151 0.011 +71: Performance: 2114.862 0.011 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (34 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (344 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -283919,9 +284631,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.030 0.015 199.2 +71: Time: 0.041 0.021 199.5 71: (ns/day) (hour/ns) -71: Performance: 98.521 0.244 +71: Performance: 71.283 0.337 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -283938,18 +284650,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 23 % of the run time was spent in pair search, +71: NOTE: 15 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) 71: Time: 0.001 0.001 179.5 71: (ns/day) (hour/ns) -71: Performance: 2272.443 0.011 +71: Performance: 2607.107 0.009 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (32 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (66 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -284010,9 +284722,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.029 0.014 199.3 +71: Time: 0.099 0.050 199.6 71: (ns/day) (hour/ns) -71: Performance: 102.249 0.235 +71: Performance: 29.536 0.813 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -284029,18 +284741,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 23 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 179.1 +71: Time: 0.002 0.001 180.0 71: (ns/day) (hour/ns) -71: Performance: 2408.363 0.010 +71: Performance: 1660.985 0.014 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (31 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (107 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -284101,9 +284813,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.031 0.016 199.3 +71: Time: 0.172 0.086 199.9 71: (ns/day) (hour/ns) -71: Performance: 93.954 0.255 +71: Performance: 17.041 1.408 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -284120,18 +284832,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 23 % of the run time was spent in pair search, +71: NOTE: 15 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 177.1 +71: Time: 0.001 0.001 179.4 71: (ns/day) (hour/ns) -71: Performance: 2384.131 0.010 +71: Performance: 2609.315 0.009 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (32 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (140 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -284192,9 +284904,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.030 0.015 199.3 +71: Time: 0.031 0.015 199.3 71: (ns/day) (hour/ns) -71: Performance: 96.704 0.248 +71: Performance: 95.303 0.252 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -284211,18 +284923,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 23 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 177.8 +71: Time: 0.002 0.001 175.2 71: (ns/day) (hour/ns) -71: Performance: 2338.874 0.010 +71: Performance: 1685.525 0.014 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (31 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (91 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -284282,10 +284994,13 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 12 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.033 0.016 199.3 +71: Time: 0.669 0.334 200.0 71: (ns/day) (hour/ns) -71: Performance: 89.882 0.267 +71: Performance: 4.392 5.464 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -284302,18 +285017,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 24 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 179.2 +71: Time: 0.002 0.001 175.8 71: (ns/day) (hour/ns) -71: Performance: 2367.638 0.010 +71: Performance: 1698.537 0.014 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (33 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (578 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -284374,9 +285089,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.032 0.016 199.3 +71: Time: 0.059 0.029 199.5 71: (ns/day) (hour/ns) -71: Performance: 92.227 0.260 +71: Performance: 49.895 0.481 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -284393,18 +285108,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 15 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 183.7 +71: Time: 0.001 0.001 179.3 71: (ns/day) (hour/ns) -71: Performance: 1562.017 0.015 +71: Performance: 2497.201 0.010 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (32 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (153 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -284465,9 +285180,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.030 0.015 199.3 +71: Time: 0.041 0.020 199.4 71: (ns/day) (hour/ns) -71: Performance: 98.740 0.243 +71: Performance: 72.015 0.333 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -284484,18 +285199,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 185.4 +71: Time: 0.001 0.001 182.9 71: (ns/day) (hour/ns) -71: Performance: 1657.856 0.014 +71: Performance: 2113.411 0.011 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (31 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (63 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -284556,9 +285271,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.029 0.015 199.3 +71: Time: 0.055 0.027 199.5 71: (ns/day) (hour/ns) -71: Performance: 101.116 0.237 +71: Performance: 53.596 0.448 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -284575,18 +285290,15 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 25 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 181.4 +71: Time: 0.010 0.005 195.9 71: (ns/day) (hour/ns) -71: Performance: 2484.110 0.010 +71: Performance: 290.033 0.083 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (31 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (190 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -284647,9 +285359,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.029 0.015 199.3 +71: Time: 0.044 0.022 199.5 71: (ns/day) (hour/ns) -71: Performance: 101.041 0.238 +71: Performance: 67.270 0.357 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -284666,18 +285378,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 26 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 182.1 +71: Time: 0.002 0.001 182.5 71: (ns/day) (hour/ns) -71: Performance: 2380.446 0.010 +71: Performance: 1346.578 0.018 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (30 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (82 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -284738,9 +285450,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.030 0.015 199.3 +71: Time: 0.240 0.120 199.8 71: (ns/day) (hour/ns) -71: Performance: 97.161 0.247 +71: Performance: 12.255 1.958 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -284757,24 +285469,24 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 24 % of the run time was spent in pair search, +71: NOTE: 69 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 180.1 +71: Time: 0.082 0.041 199.4 71: (ns/day) (hour/ns) -71: Performance: 2418.765 0.010 +71: Performance: 35.868 0.669 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (31 ms) -71: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1199 ms total) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (250 ms) +71: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (4421 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 46 tests from 3 test suites ran. (2632 ms total) +71: [==========] 46 tests from 3 test suites ran. (7245 ms total) 71: [ PASSED ] 46 tests. -71/91 Test #71: MdrunNonIntegratorTests ...................... Passed 2.91 sec +71/91 Test #71: MdrunNonIntegratorTests ...................... Passed 7.58 sec test 72 Start 72: MdrunTpiTests @@ -284812,7 +285524,7 @@ 72: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] Simple/TpiTest.ReproducesOutput/0 (100 ms) +72: [ OK ] Simple/TpiTest.ReproducesOutput/0 (179 ms) 72: [ RUN ] Simple/TpiTest.ReproducesOutput/1 72: Generating 1-4 interactions: fudge = 0.5 72: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -284841,13 +285553,13 @@ 72: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] Simple/TpiTest.ReproducesOutput/1 (89 ms) -72: [----------] 2 tests from Simple/TpiTest (190 ms total) +72: [ OK ] Simple/TpiTest.ReproducesOutput/1 (107 ms) +72: [----------] 2 tests from Simple/TpiTest (287 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 2 tests from 1 test suite ran. (272 ms total) +72: [==========] 2 tests from 1 test suite ran. (309 ms total) 72: [ PASSED ] 2 tests. -72/91 Test #72: MdrunTpiTests ................................ Passed 0.58 sec +72/91 Test #72: MdrunTpiTests ................................ Passed 0.65 sec test 73 Start 73: MdrunMpiTests @@ -284879,13 +285591,7 @@ 73: 73: 73: There were 3 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -73: Can not increase nstlist because an NVE ensemble is used -73: Using 2 MPI processes -73: Using 2 OpenMP threads per MPI process -73: -73: Setting the LD random seed to 1073741179 +73: Setting the LD random seed to -104859778 73: 73: Generated 10 of the 10 non-bonded parameter combinations 73: @@ -284894,6 +285600,12 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data +73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +73: Can not increase nstlist because an NVE ensemble is used +73: Using 2 MPI processes +73: Using 2 OpenMP threads per MPI process +73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. @@ -284904,23 +285616,30 @@ 73: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 73: Reading frame 0 time 0.000 Last frame 0 time 0.000 73: -73: NOTE: 79 % of the run time was spent in domain decomposition, -73: 0 % of the run time was spent in pair search, +73: NOTE: 46 % of the run time was spent in domain decomposition, +73: 25 % of the run time was spent in pair search, 73: you might want to increase nstlist (this has no effect on accuracy) 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.093 0.023 399.6 +73: Time: 0.608 0.156 389.7 73: (ns/day) (hour/ns) -73: Performance: 3.719 6.454 +73: Performance: 0.554 43.339 73: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (74 ms) +73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (345 ms) 73: [ RUN ] MimicTest.AllQuantumMol 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 73: For a correct single-point energy evaluation with nsteps = 0, use 73: continuation = yes to avoid constraining the input coordinates. 73: +73: Setting the LD random seed to 1463549855 +73: +73: Generated 10 of the 10 non-bonded parameter combinations +73: +73: Generated 10 of the 10 1-4 parameter combinations 73: Generating 1-4 interactions: fudge = 0.5 +73: +73: Excluding 2 bonded neighbours molecule type 'SOL' 73: Number of degrees of freedom in T-Coupling group rest is 21.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: @@ -284935,6 +285654,8 @@ 73: 73: 73: +73: This run will generate roughly 0 Mb of data +73: 73: There were 3 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -284947,34 +285668,31 @@ 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). -73: Setting the LD random seed to -1644189716 -73: -73: Generated 10 of the 10 non-bonded parameter combinations -73: -73: Generated 10 of the 10 1-4 parameter combinations -73: -73: Excluding 2 bonded neighbours molecule type 'SOL' -73: -73: This run will generate roughly 0 Mb of data 73: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/4water.gro' 73: 73: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 73: Reading frame 0 time 0.000 Last frame 0 time 0.000 73: -73: NOTE: 79 % of the run time was spent in domain decomposition, -73: 0 % of the run time was spent in pair search, +73: NOTE: 49 % of the run time was spent in domain decomposition, +73: 16 % of the run time was spent in pair search, 73: you might want to increase nstlist (this has no effect on accuracy) 73: +73: NOTE: 25 % of the run time was spent communicating energies, +73: you might want to increase some nst* mdp options +73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.093 0.023 399.6 +73: Time: 0.490 0.122 399.9 73: (ns/day) (hour/ns) -73: Performance: 3.724 6.444 +73: Performance: 0.706 34.008 73: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 +73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (205 ms) +73: [ RUN ] MimicTest.TwoQuantumMol +73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 73: For a correct single-point energy evaluation with nsteps = 0, use 73: continuation = yes to avoid constraining the input coordinates. 73: +73: Setting the LD random seed to -5308457 73: Generating 1-4 interactions: fudge = 0.5 73: Number of degrees of freedom in T-Coupling group rest is 21.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -284991,15 +285709,6 @@ 73: 73: 73: There were 3 NOTEs -73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -73: Can not increase nstlist because an NVE ensemble is used -73: Using 2 MPI processes -73: Using 2 OpenMP threads per MPI process -73: -73: [ OK ] MimicTest.AllQuantumMol (59 ms) -73: [ RUN ] MimicTest.TwoQuantumMol -73: Setting the LD random seed to 1605990363 73: 73: Generated 10 of the 10 non-bonded parameter combinations 73: @@ -285008,6 +285717,12 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data +73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +73: Can not increase nstlist because an NVE ensemble is used +73: Using 2 MPI processes +73: Using 2 OpenMP threads per MPI process +73: 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. @@ -285018,26 +285733,29 @@ 73: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 73: Reading frame 0 time 0.000 Last frame 0 time 0.000 73: -73: NOTE: 79 % of the run time was spent in domain decomposition, -73: 0 % of the run time was spent in pair search, +73: NOTE: 18 % of the run time was spent in domain decomposition, +73: 13 % of the run time was spent in pair search, 73: you might want to increase nstlist (this has no effect on accuracy) 73: +73: NOTE: 6 % of the run time was spent communicating energies, +73: you might want to increase some nst* mdp options +73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.093 0.023 399.5 +73: Time: 0.001 0.000 373.1 73: (ns/day) (hour/ns) -73: Performance: 3.693 6.499 +73: Performance: 439.524 0.055 73: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 +73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (10 ms) +73: [ RUN ] MimicTest.BondCuts +73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 73: For a correct single-point energy evaluation with nsteps = 0, use 73: continuation = yes to avoid constraining the input coordinates. 73: -73: Generating 1-4 interactions: fudge = 0.5 -73: [ OK ] MimicTest.TwoQuantumMol (59 ms) -73: [ RUN ] MimicTest.BondCuts -73: Setting the LD random seed to -285221913 +73: Setting the LD random seed to -168468996 73: 73: Generated 2211 of the 2211 non-bonded parameter combinations +73: Generating 1-4 interactions: fudge = 0.5 73: 73: Generated 2211 of the 2211 1-4 parameter combinations 73: @@ -285050,12 +285768,22 @@ 73: determining the Verlet buffer size 73: 73: +73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K +73: +73: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm +73: +73: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm +73: +73: Note that mdrun will redetermine rlist based on the actual pair-list setup +73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. 73: You might want to consider using PME electrostatics. 73: 73: 73: +73: This run will generate roughly 0 Mb of data +73: 73: There were 3 NOTEs 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -285064,16 +285792,6 @@ 73: Using 2 OpenMP threads per MPI process 73: 73: -73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K -73: -73: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm -73: -73: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm -73: -73: Note that mdrun will redetermine rlist based on the actual pair-list setup -73: -73: This run will generate roughly 0 Mb of data -73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. 73: This can lead to significant performance degradation. @@ -285087,28 +285805,19 @@ 73: 0 % of the run time was spent in pair search, 73: you might want to increase nstlist (this has no effect on accuracy) 73: -73: NOTE: 28 % of the run time was spent communicating energies, +73: NOTE: 42 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.085 0.021 399.5 +73: Time: 0.029 0.007 399.0 73: (ns/day) (hour/ns) -73: Performance: 4.062 5.908 +73: Performance: 11.962 2.006 73: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (49 ms) -73: [----------] 4 tests from MimicTest (243 ms total) +73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (23 ms) +73: [----------] 4 tests from MimicTest (589 ms total) 73: 73: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest -73: Setting the LD random seed to -1476536355 -73: -73: Generated 3 of the 3 non-bonded parameter combinations -73: -73: Generated 3 of the 3 1-4 parameter combinations -73: -73: Excluding 2 bonded neighbours molecule type 'SOL' -73: -73: This run will generate roughly 0 Mb of data -73: Setting the LD random seed to -4997185 +73: Setting the LD random seed to -34871321 73: Generating 1-4 interactions: fudge = 0.5 73: Number of degrees of freedom in T-Coupling group rest is 9.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -285126,10 +285835,19 @@ 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: -73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +73: This run will generate roughly 0 Mb of data +73: Setting the LD random seed to 1610577877 73: Generating 1-4 interactions: fudge = 0.5 +73: +73: Generated 3 of the 3 non-bonded parameter combinations +73: +73: Generated 3 of the 3 1-4 parameter combinations +73: +73: Excluding 2 bonded neighbours molecule type 'SOL' 73: Number of degrees of freedom in T-Coupling group System is 9.00 73: +73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +73: 73: Calculated rlist for 1x1 atom pair-list as 1.017 nm, buffer size 0.017 nm 73: 73: Set rlist, assuming 4x4 atom pair-list, to 1.005 nm, buffer size 0.005 nm @@ -285137,29 +285855,21 @@ 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: 73: This run will generate roughly 0 Mb of data -73: Setting the LD random seed to -98329 +73: Setting the LD random seed to -545522758 73: 73: Generated 3 of the 3 non-bonded parameter combinations 73: 73: Generated 3 of the 3 1-4 parameter combinations 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' +73: Generating 1-4 interactions: fudge = 0.5 +73: Number of degrees of freedom in T-Coupling group rest is 9.00 +73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: 73: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 73: Calculating fourier grid dimensions for X Y Z 73: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 73: -73: Estimate for the relative computational load of the PME mesh part: 1.00 -73: -73: This run will generate roughly 0 Mb of data -73: Setting the LD random seed to -33554831 -73: -73: Generated 3 of the 3 non-bonded parameter combinations -73: -73: Generating 1-4 interactions: fudge = 0.5 -73: Number of degrees of freedom in T-Coupling group rest is 9.00 -73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 73: NVE simulation with an initial temperature of zero: will use a Verlet 73: buffer of 10%. Check your energy drift! @@ -285173,7 +285883,15 @@ 73: 73: 73: There were 2 NOTEs +73: +73: Estimate for the relative computational load of the PME mesh part: 1.00 +73: +73: This run will generate roughly 0 Mb of data +73: Setting the LD random seed to -1174536321 73: Generating 1-4 interactions: fudge = 0.5 +73: +73: Generated 3 of the 3 non-bonded parameter combinations +73: 73: Generated 3 of the 3 1-4 parameter combinations 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' @@ -285193,6 +285911,8 @@ 73: 73: Estimate for the relative computational load of the PME mesh part: 1.00 73: +73: This run will generate roughly 0 Mb of data +73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 73: The optimal PME mesh load for parallel simulations is below 0.5 73: and for highly parallel simulations between 0.25 and 0.33, @@ -285200,8 +285920,6 @@ 73: 73: 73: -73: This run will generate roughly 0 Mb of data -73: 73: There was 1 NOTE 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -285223,19 +285941,34 @@ 73: 73: Dynamic load balancing report: 73: DLB was turned on during the run due to measured imbalance. -73: Average load imbalance: 4.2%. -73: The balanceable part of the MD step is 59%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 2.5%. +73: Average load imbalance: 41.5%. +73: The balanceable part of the MD step is 56%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 23.1%. 73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 73: +73: NOTE: 23.1 % of the available CPU time was lost due to load imbalance +73: in the domain decomposition. +73: You can consider manually changing the decomposition (option -dd); +73: e.g. by using fewer domains along the box dimension in which there is +73: considerable inhomogeneity in the simulated system. 73: -73: NOTE: 33 % of the run time was spent communicating energies, +73: NOTE: 11 % of the run time was spent in domain decomposition, +73: 0 % of the run time was spent in pair search, +73: you might want to increase nstlist (this has no effect on accuracy) +73: +73: NOTE: 9 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.067 0.022 311.7 +73: Time: 4.533 1.144 396.3 73: (ns/day) (hour/ns) -73: Performance: 84.343 0.285 +73: Performance: 1.586 15.132 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (1408 ms) +73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 +73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) +73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 +73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) +73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_TemperatureAndPressure.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 73: Changing nstlist from 10 to 50, rlist from 1.005 to 1.136 @@ -285243,12 +285976,6 @@ 73: Using 2 MPI processes 73: Using 2 OpenMP threads per MPI process 73: -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (25 ms) -73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 -73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) -73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 -73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. @@ -285259,18 +285986,11 @@ 73: 73: Writing final coordinates. 73: -73: NOTE: 17 % of the run time was spent in domain decomposition, -73: 0 % of the run time was spent in pair search, -73: you might want to increase nstlist (this has no effect on accuracy) -73: -73: NOTE: 29 % of the run time was spent communicating energies, -73: you might want to increase some nst* mdp options -73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.358 0.099 360.1 +73: Time: 4.647 1.172 396.6 73: (ns/day) (hour/ns) -73: Performance: 18.248 1.315 -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (158 ms) +73: Performance: 1.548 15.500 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (1336 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 @@ -285294,20 +286014,23 @@ 73: 73: 73: Dynamic load balancing report: -73: DLB was off during the run due to low measured imbalance. -73: Average load imbalance: 2.9%. -73: The balanceable part of the MD step is 6%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 0.2%. -73: +73: DLB was turned on during the run due to measured imbalance. +73: Average load imbalance: 65.6%. +73: The balanceable part of the MD step is 10%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 6.6%. +73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 73: -73: NOTE: 23 % of the run time was spent communicating energies, -73: you might want to increase some nst* mdp options +73: NOTE: 6.6 % of the available CPU time was lost due to load imbalance +73: in the domain decomposition. +73: You can consider manually changing the decomposition (option -dd); +73: e.g. by using fewer domains along the box dimension in which there is +73: considerable inhomogeneity in the simulated system. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.070 0.018 398.7 +73: Time: 5.528 1.388 398.3 73: (ns/day) (hour/ns) -73: Performance: 103.483 0.232 -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (195 ms) +73: Performance: 1.307 18.360 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (1873 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -285326,10 +286049,10 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.075 0.019 396.8 +73: Time: 0.172 0.043 398.7 73: (ns/day) (hour/ns) -73: Performance: 95.795 0.251 -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (122 ms) +73: Performance: 41.965 0.572 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (155 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 @@ -285350,14 +286073,18 @@ 73: 73: Writing final coordinates. 73: -73: NOTE: 23 % of the run time was spent communicating energies, +73: NOTE: 18 % of the run time was spent in domain decomposition, +73: 0 % of the run time was spent in pair search, +73: you might want to increase nstlist (this has no effect on accuracy) +73: +73: NOTE: 14 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.068 0.017 398.6 +73: Time: 0.405 0.108 375.9 73: (ns/day) (hour/ns) -73: Performance: 106.307 0.226 -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (26 ms) +73: Performance: 16.825 1.426 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (160 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -285377,16 +286104,16 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.072 0.018 397.7 +73: Time: 0.095 0.024 398.4 73: (ns/day) (hour/ns) -73: Performance: 99.760 0.241 -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (28 ms) +73: Performance: 75.814 0.317 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (60 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -73: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (559 ms total) +73: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (5040 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 16 tests from 2 test suites ran. (1000 ms total) +73: [==========] 16 tests from 2 test suites ran. (5754 ms total) 73: [ PASSED ] 10 tests. 73: [ SKIPPED ] 6 tests, listed below: 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -285395,7 +286122,7 @@ 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -73/91 Test #73: MdrunMpiTests ................................ Passed 1.39 sec +73/91 Test #73: MdrunMpiTests ................................ Passed 6.16 sec test 74 Start 74: MdrunMultiSimTests @@ -285407,58 +286134,54 @@ 74: [----------] 4 tests from InNvt/MultiSimTest 74: [ RUN ] InNvt/MultiSimTest.ExitsNormally/0 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: +74: Setting the LD random seed to -1476530625 +74: Generating 1-4 interactions: fudge = 0.5 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. +74: Generated 3 of the 3 non-bonded parameter combinations 74: +74: Generated 3 of the 3 1-4 parameter combinations 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting the LD random seed to -79731209 -74: Setting the LD random seed to -138936321 -74: Setting the LD random seed to -279849217 +74: Setting gen_seed to -541196935 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: Velocities were taken from a Maxwell distribution at 298 K +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: +74: Setting the LD random seed to 1610086393 74: Generating 1-4 interactions: fudge = 0.5 -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. 74: -74: There were 2 NOTEs +74: Setting the LD random seed to -1116733473 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: There were 2 NOTEs -74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: This run will generate roughly 0 Mb of data 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: @@ -285466,24 +286189,24 @@ 74: 74: There were 2 NOTEs 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. -74: -74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. 74: -74: There were 2 NOTEs -74: Setting the LD random seed to 1065795327 +74: Setting the LD random seed to -2236460 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations 74: +74: Generated 3 of the 3 1-4 parameter combinations +74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -174330121 +74: Setting gen_seed to -16910859 74: -74: Velocities were taken from a Maxwell distribution at 278 K +74: Velocities were taken from a Maxwell distribution at 268 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -285501,29 +286224,34 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -545266826 +74: Setting gen_seed to -657457269 74: -74: Velocities were taken from a Maxwell distribution at 298 K +74: Velocities were taken from a Maxwell distribution at 278 K 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: This run will generate roughly 0 Mb of data +74: There were 2 NOTEs +74: Generating 1-4 interactions: fudge = 0.5 +74: Generating 1-4 interactions: fudge = 0.5 +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: Generated 3 of the 3 non-bonded parameter combinations +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Generated 3 of the 3 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -285786129 +74: Setting gen_seed to -10491025 74: -74: Velocities were taken from a Maxwell distribution at 268 K +74: Velocities were taken from a Maxwell distribution at 288 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -285535,16 +286263,15 @@ 74: 74: This run will generate roughly 0 Mb of data 74: -74: Generated 3 of the 3 non-bonded parameter combinations -74: -74: Generated 3 of the 3 1-4 parameter combinations +74: There were 2 NOTEs 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Setting gen_seed to -723787333 74: -74: Velocities were taken from a Maxwell distribution at 288 K 74: +74: There were 2 NOTEs 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -285555,10 +286282,10 @@ 74: 74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -285571,36 +286298,40 @@ 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process -74: Using 1 OpenMP thread -74: -74: This is simulation 3 out of 4 running as a composite GROMACS +74: This is simulation 2 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process -74: Using 1 OpenMP thread -74: 74: This is simulation 1 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process -74: Using 1 OpenMP thread -74: -74: This is simulation 2 out of 4 running as a composite GROMACS +74: This is simulation 3 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process 74: Using 1 OpenMP thread 74: +74: Using 1 OpenMP thread +74: +74: Using 1 OpenMP thread +74: +74: Using 1 OpenMP thread +74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: starting mdrun 'spc2' +74: 2 steps, 0.0 ps. 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: starting mdrun 'spc2' +74: 2 steps, 0.0 ps. 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -285615,10 +286346,6 @@ 74: 2 steps, 0.0 ps. 74: starting mdrun 'spc2' 74: 2 steps, 0.0 ps. -74: starting mdrun 'spc2' -74: 2 steps, 0.0 ps. -74: starting mdrun 'spc2' -74: 2 steps, 0.0 ps. 74: 74: Writing final coordinates. 74: @@ -285627,7 +286354,7 @@ 74: Writing final coordinates. 74: 74: Writing final coordinates. -74: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (16 ms) +74: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (246 ms) 74: [ RUN ] InNvt/MultiSimTest.ExitsNormally/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: @@ -285635,8 +286362,14 @@ 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: Setting the LD random seed to -541069319 -74: Generating 1-4 interactions: fudge = 0.5 +74: Setting the LD random seed to -616575041 +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. +74: +74: Setting the LD random seed to 2136837118 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: @@ -285644,10 +286377,9 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to 1474551767 +74: Setting gen_seed to -876922946 74: 74: Velocities were taken from a Maxwell distribution at 278 K -74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -285659,32 +286391,15 @@ 74: 74: This run will generate roughly 0 Mb of data 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. -74: -74: -74: -74: There were 2 NOTEs -74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. -74: -74: Setting the LD random seed to -614535697 -74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations -74: Generating 1-4 interactions: fudge = 0.5 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -18368644 +74: Setting gen_seed to -1208749069 74: 74: Velocities were taken from a Maxwell distribution at 298 K -74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -285695,6 +286410,18 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: Generating 1-4 interactions: fudge = 0.5 +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. +74: +74: +74: +74: There were 2 NOTEs +74: Generating 1-4 interactions: fudge = 0.5 +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -285704,8 +286431,8 @@ 74: 74: There were 2 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -285739,30 +286466,71 @@ 74: 74: Writing final coordinates. 74: -74: Writing final coordinates. +74: NOTE: 24 % of the run time was spent in domain decomposition, +74: 0 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) 74: -74: NOTE: 49 % of the run time was spent communicating energies, +74: NOTE: 26 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options 74: -74: NOTE: 48 % of the run time was spent communicating energies, +74: Writing final coordinates. +74: +74: NOTE: 31 % of the run time was spent in domain decomposition, +74: 0 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: +74: NOTE: 27 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options -74: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (11 ms) +74: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (260 ms) 74: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimT +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: Setting the LD random seed to 1072133503 +74: Setting the LD random seed to -941892629 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: Generated 3 of the 3 non-bonded parameter combinations +74: +74: Generated 3 of the 3 1-4 parameter combinations +74: Generating 1-4 interactions: fudge = 0.5 +74: +74: +74: Excluding 2 bonded neighbours molecule type 'SOL' +74: +74: Setting gen_seed to 267589490 +74: +74: Velocities were taken from a Maxwell distribution at 288 K +74: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTNumber of degrees of freedom in T-Coupling group System is 9.00 +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. +74: +74: +74: +74: There were 2 NOTEs +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: Setting the LD random seed to -1403538433 +74: Setting the LD random seed to -10602325 +74: est_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. @@ -285772,45 +286540,48 @@ 74: For a correct single-point energy evaluation with nsteps = 0, use 74: continuation = yes to avoid constraining the input coordinates. 74: -74: Generating 1-4 interactions: fudge = 0.5 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: Generated 3 of the 3 non-bonded parameter combinations +74: +74: Generated 3 of the 3 1-4 parameter combinations +74: est_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: Generating 1-4 interactions: fudge = 0.5 -74: Generating 1-4 interactions: fudge = 0.5 -74: Setting the LD random seed to 1962803134 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations -74: Setting the LD random seed to 1874800639 +74: Generating 1-4 interactions: fudge = 0.5 74: -74: Generated 3 of the 3 non-bonded parameter combinations +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Generated 3 of the 3 1-4 parameter combinations -74: Setting the LD random seed to -71903366 +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Generated 3 of the 3 non-bonded parameter combinations +74: Setting gen_seed to 1476394477 +74: Setting the LD random seed to -704987333 74: -74: Generated 3 of the 3 1-4 parameter combinations +74: Setting gen_seed to -541633105 74: -74: Generated 3 of the 3 non-bonded parameter combinations +74: Velocities were taken from a Maxwell distribution at 278 K 74: -74: Generated 3 of the 3 1-4 parameter combinations +74: Velocities were taken from a Maxwell distribution at 298 K +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: Generating 1-4 interactions: fudge = 0.5 +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: -74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -285819,7 +286590,6 @@ 74: 74: 74: There were 2 NOTEs -74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -285827,27 +286597,6 @@ 74: 74: 74: -74: There were 3 NOTEs -74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. -74: -74: -74: -74: There were 2 NOTEs -74: -74: There were 2 NOTEs -74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: -74: Setting gen_seed to -611338309 -74: -74: Velocities were taken from a Maxwell distribution at 298 K -74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm @@ -285856,27 +286605,19 @@ 74: 74: This run will generate roughly 0 Mb of data 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: -74: Setting gen_seed to -66785 -74: -74: Velocities were taken from a Maxwell distribution at 288 K -74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +74: There were 3 NOTEs 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: Generated 3 of the 3 non-bonded parameter combinations +74: Generating 1-4 interactions: fudge = 0.5 74: -74: This run will generate roughly 0 Mb of data +74: Generated 3 of the 3 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -604504087 +74: Setting gen_seed to -134382145 74: 74: Velocities were taken from a Maxwell distribution at 268 K +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -285886,26 +286627,20 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: This run will generate roughly 0 Mb of data -74: -74: Setting gen_seed to -135987313 -74: -74: Velocities were taken from a Maxwell distribution at 278 K -74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data +74: +74: There were 2 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -285918,31 +286653,27 @@ 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process -74: Using 1 OpenMP thread -74: 74: This is simulation 0 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process -74: Using 1 OpenMP thread -74: 74: This is simulation 1 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: +74: This is simulation 3 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: +74: +74: Using 1 MPI process 74: 74: Using 1 MPI process 74: Using 1 OpenMP thread 74: -74: This is simulation 3 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: +74: Using 1 OpenMP thread Using 1 OpenMP thread 74: -74: Using 1 MPI process 74: Using 1 OpenMP thread 74: 74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: +74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -285953,22 +286684,26 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: starting mdrun 'spc2' +74: 0 steps, 0.0 ps. 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' -74: 1 steps, 0.0 ps. -74: starting mdrun 'spc2' -74: 0 steps, 0.0 ps. -74: starting mdrun 'spc2' 74: 3 steps, 0.0 ps. 74: starting mdrun 'spc2' 74: 2 steps, 0.0 ps. 74: 74: Note: The number of steps is not consistent across multi simulations, 74: but we are proceeding anyway! +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: starting mdrun 'spc2' +74: 1 steps, 0.0 ps. 74: 74: Note: The number of steps is not consistent across multi simulations, 74: but we are proceeding anyway! @@ -285979,20 +286714,13 @@ 74: Note: The number of steps is not consistent across multi simulations, 74: but we are proceeding anyway! 74: -74: NOTE: 16 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Writing final coordinates. 74: 74: Writing final coordinates. 74: 74: Writing final coordinates. -74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. -74: +74: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (27 ms) +74: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have @@ -286004,54 +286732,57 @@ 74: For a correct single-point energy evaluation with nsteps = 0, use 74: continuation = yes to avoid constraining the input coordinates. 74: -74: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (3 ms) -74: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 -74: Setting the LD random seed to -805340297 -74: Setting the LD random seed to -646269449 +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. +74: +74: Setting the LD random seed to -77657221 +74: Setting the LD random seed to -8440961 74: 74: Generated 3 of the 3 non-bonded parameter combinations +74: +74: Generated 3 of the 3 1-4 parameter combinations 74: Generating 1-4 interactions: fudge = 0.5 74: +74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Generated 3 of the 3 non-bonded parameter combinations -74: Setting gen_seed to -85639809 +74: Setting gen_seed to -688809 74: 74: Velocities were taken from a Maxwell distribution at 298 K -74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: There were 2 NOTEs -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +74: This run will generate roughly 0 Mb of data 74: -74: This is simulation 1 out of 2 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Using 2 MPI processes -74: Using 1 OpenMP thread per MPI process +74: Setting gen_seed to -1377899541 74: +74: Velocities were taken from a Maxwell distribution at 278 K 74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 1 steps, 0.0 ps. +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Note: The number of steps is not consistent across multi simulations, -74: but we are proceeding anyway! +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data +74: Generating 1-4 interactions: fudge = 0.5 +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -286060,16 +286791,41 @@ 74: 74: 74: There were 3 NOTEs +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. +74: +74: +74: +74: There were 2 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +74: 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: +74: This is simulation 1 out of 2 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: +74: +74: Using 2 MPI processes 74: This is simulation 0 out of 2 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 2 MPI processes 74: Using 1 OpenMP thread per MPI process 74: +74: Using 1 OpenMP thread per MPI process +74: +74: +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: starting mdrun 'spc2' +74: 1 steps, 0.0 ps. 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -286081,46 +286837,26 @@ 74: Note: The number of steps is not consistent across multi simulations, 74: but we are proceeding anyway! 74: -74: NOTE: 19 % of the run time was spent in domain decomposition, -74: 15 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: -74: NOTE: 6 % of the run time was spent communicating energies, -74: you might want to increase some nst* mdp options -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: This run will generate roughly 0 Mb of data -74: -74: Generated 3 of the 3 1-4 parameter combinations -74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: -74: Setting gen_seed to 1577022971 -74: -74: Velocities were taken from a Maxwell distribution at 278 K -74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: Note: The number of steps is not consistent across multi simulations, +74: but we are proceeding anyway! 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +74: Writing final coordinates. 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: NOTE: 41 % of the run time was spent in domain decomposition, +74: 0 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) 74: -74: This run will generate roughly 0 Mb of data +74: NOTE: 9 % of the run time was spent communicating energies, +74: you might want to increase some nst* mdp options 74: -74: Writing final coordinates. +74: NOTE: 50 % of the run time was spent in domain decomposition, +74: 0 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) 74: -74: NOTE: 49 % of the run time was spent communicating energies, +74: NOTE: 25 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options -74: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (4 ms) -74: [----------] 4 tests from InNvt/MultiSimTest (53 ms total) +74: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (364 ms) +74: [----------] 4 tests from InNvt/MultiSimTest (971 ms total) 74: 74: [----------] 2 tests from InNvt/MultiSimTerminationTest 74: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 @@ -286130,42 +286866,52 @@ 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: +74: Setting the LD random seed to -138469521 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. +74: +74: Setting the LD random seed to -155779084 +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: Setting the LD random seed to -1076443156 +74: Setting the LD random seed to 413007871 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' +74: Generating 1-4 interactions: fudge = 0.5 74: -74: Setting gen_seed to -814756930 +74: Setting gen_seed to -807403783 74: -74: Velocities were taken from a Maxwell distribution at 298 K -74: Setting the LD random seed to -605061377 +74: Velocities were taken from a Maxwell distribution at 268 K 74: -74: Generated 3 of the 3 non-bonded parameter combinations +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Generated 3 of the 3 1-4 parameter combinations +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: Setting gen_seed to 1521368831 +74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: Velocities were taken from a Maxwell distribution at 278 K -74: Setting the LD random seed to 1606350794 +74: This run will generate roughly 0 Mb of data +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: Generated 3 of the 3 non-bonded parameter combinations +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Generated 3 of the 3 1-4 parameter combinations 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: Setting the LD random seed to -378011909 +74: +74: There were 2 NOTEs +74: Generating 1-4 interactions: fudge = 0.5 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: @@ -286173,38 +286919,15 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -1403519058 -74: -74: Velocities were taken from a Maxwell distribution at 268 K -74: -74: Setting gen_seed to -281052758 +74: Setting gen_seed to -1393069057 74: -74: Velocities were taken from a Maxwell distribution at 288 K -74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Velocities were taken from a Maxwell distribution at 298 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. -74: -74: Generating 1-4 interactions: fudge = 0.5 -74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. -74: -74: Generating 1-4 interactions: fudge = 0.5 -74: Generating 1-4 interactions: fudge = 0.5 -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: Number of degrees of freedom in T-Coupling group System is 9.00 74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Generating 1-4 interactions: fudge = 0.5 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: @@ -286221,21 +286944,25 @@ 74: 74: There were 2 NOTEs 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: Generated 3 of the 3 non-bonded parameter combinations 74: +74: Generated 3 of the 3 1-4 parameter combinations 74: +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: -74: There were 2 NOTEs +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: +74: This run will generate roughly 0 Mb of data 74: +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: There were 2 NOTEs +74: Setting gen_seed to -1343455785 +74: +74: Velocities were taken from a Maxwell distribution at 288 K +74: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: @@ -286245,13 +286972,24 @@ 74: 74: This run will generate roughly 0 Mb of data 74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +74: Setting the LD random seed to -75538820 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: Generated 3 of the 3 non-bonded parameter combinations 74: -74: This run will generate roughly 0 Mb of data +74: Generated 3 of the 3 1-4 parameter combinations +74: +74: Excluding 2 bonded neighbours molecule type 'SOL' +74: Generating 1-4 interactions: fudge = 0.5 +74: +74: Setting gen_seed to -285221509 +74: +74: Velocities were taken from a Maxwell distribution at 278 K +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -286263,20 +287001,18 @@ 74: 74: This run will generate roughly 0 Mb of data 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: This run will generate roughly 0 Mb of data +74: There were 2 NOTEs 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 74: 74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 @@ -286289,42 +287025,46 @@ 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process -74: Using 1 OpenMP thread +74: This is simulation 1 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: 74: +74: Using 1 MPI process 74: This is simulation 2 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process -74: Using 1 OpenMP thread -74: -74: This is simulation 1 out of 4 running as a composite GROMACS +74: This is simulation 3 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process 74: Using 1 OpenMP thread 74: -74: This is simulation 3 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: +74: Using 1 OpenMP thread +74: +74: Using 1 OpenMP thread 74: -74: Using 1 MPI process 74: Using 1 OpenMP thread 74: 74: +74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: starting mdrun 'spc2' +74: 100 steps, 0.1 ps. +74: starting mdrun 'spc2' +74: 100 steps, 0.1 ps. +74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. @@ -286333,25 +287073,24 @@ 74: 100 steps, 0.1 ps. 74: starting mdrun 'spc2' 74: 100 steps, 0.1 ps. -74: starting mdrun 'spc2' -74: 100 steps, 0.1 ps. -74: starting mdrun 'spc2' -74: 100 steps, 0.1 ps. 74: -74: Step 26: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps 74: -74: Step 26: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps 74: -74: Step 26: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps 74: -74: Step 25: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: 74: -74: This is simulation 0 out of 4 running as a composite GROMACS +74: This is simulation 1 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process @@ -286363,16 +287102,12 @@ 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' -74: 28 steps, 0.0 ps (continuing from step 26, 0.0 ps). -74: -74: Note: The initial step is not consistent across multi simulations, -74: but we are proceeding anyway! -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -74: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 +74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: 74: -74: This is simulation 1 out of 4 running as a composite GROMACS +74: This is simulation 3 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process @@ -286384,16 +287119,12 @@ 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' -74: 29 steps, 0.0 ps (continuing from step 27, 0.0 ps). -74: -74: Note: The initial step is not consistent across multi simulations, -74: but we are proceeding anyway! -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: 74: -74: This is simulation 3 out of 4 running as a composite GROMACS +74: This is simulation 0 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process @@ -286405,13 +287136,9 @@ 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' -74: 29 steps, 0.0 ps (continuing from step 27, 0.0 ps). -74: -74: Note: The initial step is not consistent across multi simulations, -74: but we are proceeding anyway! -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -74: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 +74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: 74: 74: This is simulation 2 out of 4 running as a composite GROMACS @@ -286426,10 +287153,7 @@ 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' -74: 29 steps, 0.0 ps (continuing from step 27, 0.0 ps). -74: -74: Note: The initial step is not consistent across multi simulations, -74: but we are proceeding anyway! +74: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 74: 74: Writing final coordinates. 74: @@ -286438,47 +287162,28 @@ 74: Writing final coordinates. 74: 74: Writing final coordinates. -74: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (25 ms) +74: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (269 ms) 74: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. -74: -74: Setting the LD random seed to -1732252449 -74: Generating 1-4 interactions: fudge = 0.5 -74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimT 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: +74: Setting the LD random seed to 1599992634 +74: Generating 1-4 interactions: fudge = 0.5 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' -74: Setting the LD random seed to -4261001 -74: -74: Generated 3 of the 3 non-bonded parameter combinations -74: -74: Setting gen_seed to -614482818 -74: -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: -74: Generated 3 of the 3 1-4 parameter combinations -74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: Velocities were taken from a Maxwell distribution at 298 K -74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Setting gen_seed to -20449795 +74: Setting gen_seed to 1606275065 74: 74: Velocities were taken from a Maxwell distribution at 278 K +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -286487,7 +287192,8 @@ 74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: +74: This run will generate roughly 0 Mb of data 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -286496,6 +287202,13 @@ 74: 74: 74: There were 2 NOTEs +74: erminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. +74: +74: Generating 1-4 interactions: fudge = 0.5 +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -286504,8 +287217,38 @@ 74: 74: 74: There were 2 NOTEs +74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 74: -74: This run will generate roughly 0 Mb of data +74: This is simulation 0 out of 2 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: +74: +74: Using 2 MPI processes +74: Using 1 OpenMP thread per MPI process +74: +74: +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: starting mdrun 'spc2' +74: 100 steps, 0.1 ps. +74: +74: Step 7: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: Setting the LD random seed to -292103189 +74: +74: Generated 3 of the 3 non-bonded parameter combinations +74: +74: Generated 3 of the 3 1-4 parameter combinations +74: +74: Excluding 2 bonded neighbours molecule type 'SOL' +74: +74: Setting gen_seed to -1585972238 +74: +74: Velocities were taken from a Maxwell distribution at 298 K +74: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: @@ -286514,19 +287257,9 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 74: -74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -74: -74: This is simulation 0 out of 2 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: -74: Using 2 MPI processes -74: Using 1 OpenMP thread per MPI process -74: 74: This is simulation 1 out of 2 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: @@ -286538,49 +287271,35 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 100 steps, 0.1 ps. 74: starting mdrun 'spc2' 74: 100 steps, 0.1 ps. 74: -74: Step 12: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: Step 6: Run time exceeded 0.000 hours, will terminate the run within 2 steps 74: -74: Step 11: Run time exceeded 0.000 hours, will terminate the run within 2 steps 74: +74: Dynamic load balancing report: +74: DLB was off during the run due to low measured imbalance. +74: Average load imbalance: 13.7%. +74: The 74: 74: Dynamic load balancing report: -74: DLB was turned on during the run due to measured imbalance. -74: Average load imbalance: 12.6%. +74: DLB was off during the run due to low measured imbalance. +74: Average load imbalance: 15.1%. 74: The balanceable part of the MD step is 7%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 0.9%. -74: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +74: Part of the total run time spent waiting due to load imbalance: 1.0%. 74: 74: -74: NOTE: 48 % of the run time was spent communicating energies, +74: NOTE: 53 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options -74: -74: -74: Dynamic load balancing report: -74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 3.0%. -74: The balanceable part of the MD step is 7%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 0.2%. +74: balanceable part of the MD step is 7%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 0.9%. 74: 74: 74: NOTE: 48 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -74: 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: 74: @@ -286588,13 +287307,6 @@ 74: multi-simulation job. Setup for this simulation: 74: 74: Using 2 MPI processes -74: -74: This is simulation 1 out of 2 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: -74: Using 2 MPI processes -74: Using 1 OpenMP thread per MPI process -74: 74: Using 1 OpenMP thread per MPI process 74: 74: @@ -286602,38 +287314,49 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). +74: starting mdrun 'spc2' +74: 10 steps, 0.0 ps (continuing from step 8, 0.0 ps). +74: +74: Note: The initial step is not consistent across multi simulations, +74: but we are proceeding anyway! +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +74: +74: +74: This is simulation 1 out of 2 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: +74: +74: Using 2 MPI processes +74: Using 1 OpenMP thread per MPI process +74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' -74: 15 steps, 0.0 ps (continuing from step 13, 0.0 ps). -74: -74: Note: The initial step is not consistent across multi simulations, -74: but we are proceeding anyway! -74: starting mdrun 'spc2' -74: 14 steps, 0.0 ps (continuing from step 12, 0.0 ps). +74: 9 steps, 0.0 ps (continuing from step 7, 0.0 ps). 74: 74: Note: The initial step is not consistent across multi simulations, 74: but we are proceeding anyway! 74: 74: Writing final coordinates. 74: -74: NOTE: 49 % of the run time was spent communicating energies, +74: NOTE: 50 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options 74: 74: Writing final coordinates. 74: -74: NOTE: 49 % of the run time was spent communicating energies, +74: NOTE: 56 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options -74: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (20 ms) -74: [----------] 2 tests from InNvt/MultiSimTerminationTest (50 ms total) +74: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (41 ms) +74: [----------] 2 tests from InNvt/MultiSimTerminationTest (336 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 6 tests from 2 test suites ran. (266 ms total) +74: [==========] 6 tests from 2 test suites ran. (1554 ms total) 74: [ PASSED ] 6 tests. -74/91 Test #74: MdrunMultiSimTests ........................... Passed 0.64 sec +74/91 Test #74: MdrunMultiSimTests ........................... Passed 2.03 sec test 75 Start 75: MdrunMultiSimReplexTests @@ -286650,32 +287373,26 @@ 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: -75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. -75: -75: Generating 1-4 interactions: fudge = 0.5 -75: Setting the LD random seed to 1327430909 +75: Setting the LD random seed to -1547700321 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: 75: Generated 3 of the 3 1-4 parameter combinations -75: Setting the LD random seed to -1409417345 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: +75: Setting gen_seed to 2146824123 +75: +75: Velocities were taken from a Maxwell distribution at 298 K 75: Generating 1-4 interactions: fudge = 0.5 +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: +75: Setting the LD random seed to -1292108321 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: @@ -286683,12 +287400,9 @@ 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' -75: Setting the LD random seed to -1352682569 -75: -75: Setting gen_seed to -270115587 +75: Setting gen_seed to -85196914 75: -75: Velocities were taken from a Maxwell distribution at 298 K +75: Velocities were taken from a Maxwell distribution at 278 K 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: @@ -286699,17 +287413,31 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to -80019897 +75: Generating 1-4 interactions: fudge = 0.5 +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: Generated 3 of the 3 non-bonded parameter combinations +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Generated 3 of the 3 1-4 parameter combinations 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -1077428823 +75: There were 2 NOTEs 75: -75: Velocities were taken from a Maxwell distribution at 288 K +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. +75: +75: Setting the LD random seed to 804046719 +75: +75: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. +75: +75: Setting the LD random seed to 2079368799 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: @@ -286720,10 +287448,15 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: Setting gen_seed to -1358954571 +75: Generated 3 of the 3 1-4 parameter combinations 75: -75: Velocities were taken from a Maxwell distribution at 278 K +75: Excluding 2 bonded neighbours molecule type 'SOL' +75: +75: Setting gen_seed to -7604497 +75: +75: Velocities were taken from a Maxwell distribution at 268 K 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: @@ -286734,7 +287467,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 9.00 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -286753,35 +287485,17 @@ 75: 75: 75: There were 2 NOTEs -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: -75: -75: -75: There were 2 NOTEs -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: -75: -75: -75: There were 2 NOTEs 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: +75: Generating 1-4 interactions: fudge = 0.5 75: Generated 3 of the 3 1-4 parameter combinations 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -17433157 +75: Setting gen_seed to -1073742337 75: -75: Velocities were taken from a Maxwell distribution at 268 K +75: Velocities were taken from a Maxwell distribution at 288 K 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: @@ -286792,10 +287506,19 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. +75: +75: +75: +75: There were 2 NOTEs 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentConReading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: trolVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: @@ -286809,7 +287532,7 @@ 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: This is simulation 1 out of 4 running as a composite GROMACS +75: This is simulation 2 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process @@ -286817,13 +287540,13 @@ 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: This is simulation 2 out of 4 running as a composite GROMACS +75: This is simulation 1 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: Using 1 OpenMP thread +75: Using 1 OpenMP thread Using 1 OpenMP thread +75: 75: -75: Using 1 OpenMP thread 75: 75: Using 1 OpenMP thread 75: @@ -286835,11 +287558,11 @@ 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: +75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. @@ -286865,51 +287588,84 @@ 75: Writing final coordinates. 75: 75: Writing final coordinates. -75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (44 ms) +75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (360 ms) 75: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: 75: -75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: The Berendsen barostat does not generate any strictly correct ensemble, 75: and should not be used for new production simulations (in our opinion). 75: We recommend using the C-rescale barostat instead. 75: +75: Setting the LD random seed to -1073913891 +75: Setting the LD random seed to -873546753 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: Generated 3 of the 3 non-bonded parameter combinations +75: +75: Generated 3 of the 3 1-4 parameter combinations +75: Setting the LD random seed to -218103859 +75: +75: Excluding 2 bonded neighbours molecule type 'SOL' +75: +75: Generated 3 of the 3 non-bonded parameter combinations +75: +75: Generated 3 of the 3 1-4 parameter combinations +75: +75: Setting gen_seed to -536887813 +75: +75: Velocities were taken from a Maxwell distribution at 268 K +75: +75: Excluding 2 bonded neighbours molecule type 'SOL' +75: +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data +75: +75: Setting gen_seed to -234885441 +75: +75: Velocities were taken from a Maxwell distribution at 298 K +75: +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: 75: -75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: The Berendsen barostat does not generate any strictly correct ensemble, 75: and should not be used for new production simulations (in our opinion). 75: We recommend using the C-rescale barostat instead. 75: 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: 75: -75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: The Berendsen barostat does not generate any strictly correct ensemble, 75: and should not be used for new production simulations (in our opinion). 75: We recommend using the C-rescale barostat instead. 75: -75: Setting the LD random seed to 1576983807 -75: Setting the LD random seed to -6455361 -75: Setting the LD random seed to 2079849599 +75: Generating 1-4 interactions: fudge = 0.5 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: @@ -286918,20 +287674,30 @@ 75: There were 2 NOTEs 75: 75: There was 1 WARNING -75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: There were 2 NOTEs +75: This run will generate roughly 0 Mb of data +75: Setting the LD random seed to -1897463826 75: -75: There was 1 WARNING -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Generated 3 of the 3 non-bonded parameter combinations +75: +75: Generated 3 of the 3 1-4 parameter combinations +75: +75: Generated 3 of the 3 non-bonded parameter combinations +75: +75: Excluding 2 bonded neighbours molecule type 'SOL' +75: +75: Generated 3 of the 3 1-4 parameter combinations +75: +75: Setting gen_seed to 1744696765 +75: +75: Velocities were taken from a Maxwell distribution at 288 K 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -286955,45 +287721,11 @@ 75: We recommend using the C-rescale barostat instead. 75: 75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: -75: -75: -75: There were 2 NOTEs -75: -75: There was 1 WARNING -75: -75: Generated 3 of the 3 non-bonded parameter combinations -75: -75: Generated 3 of the 3 1-4 parameter combinations -75: -75: Excluding 2 bonded neighbours molecule type 'SOL' -75: -75: Setting gen_seed to 931059706 -75: -75: Velocities were taken from a Maxwell distribution at 268 K -75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: -75: This run will generate roughly 0 Mb of data -75: -75: Generated 3 of the 3 non-bonded parameter combinations -75: -75: Generated 3 of the 3 1-4 parameter combinations +75: Generating 1-4 interactions: fudge = 0.5 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to 1601056753 +75: Setting gen_seed to 2097043199 75: 75: Velocities were taken from a Maxwell distribution at 278 K 75: @@ -287007,16 +287739,6 @@ 75: 75: This run will generate roughly 0 Mb of data 75: -75: Generated 3 of the 3 non-bonded parameter combinations -75: -75: Generated 3 of the 3 1-4 parameter combinations -75: -75: Excluding 2 bonded neighbours molecule type 'SOL' -75: -75: Setting gen_seed to -67292289 -75: -75: Velocities were taken from a Maxwell distribution at 298 K -75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -287026,32 +287748,33 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to -549459970 +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: Generated 3 of the 3 non-bonded parameter combinations +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Generated 3 of the 3 1-4 parameter combinations 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to 1291054927 +75: There were 2 NOTEs 75: -75: Velocities were taken from a Maxwell distribution at 288 K +75: There was 1 WARNING +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: There were 2 NOTEs 75: -75: This run will generate roughly 0 Mb of data +75: There was 1 WARNING 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -287060,31 +287783,32 @@ 75: 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: +75: This is simulation 0 out of 4 running as a composite GROMACS +75: multi-simulation job. Setup for this simulation: +75: +75: Using 1 MPI process 75: This is simulation 2 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: Using 1 OpenMP thread +75: This is simulation 1 out of 4 running as a composite GROMACS +75: multi-simulation job. Setup for this simulation: 75: +75: Using 1 MPI process 75: This is simulation 3 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process 75: Using 1 OpenMP thread 75: -75: This is simulation 0 out of 4 running as a composite GROMACS -75: multi-simulation job. Setup for this simulation: -75: -75: Using 1 MPI process 75: Using 1 OpenMP thread 75: -75: This is simulation 1 out of 4 running as a composite GROMACS -75: multi-simulation job. Setup for this simulation: +75: Using 1 OpenMP thread 75: -75: Using 1 MPI process 75: Using 1 OpenMP thread 75: 75: +75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. @@ -287094,7 +287818,6 @@ 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. @@ -287120,30 +287843,25 @@ 75: Writing final coordinates. 75: 75: Writing final coordinates. -75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (15 ms) +75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (316 ms) 75: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 -75: Setting the LD random seed to 2129062495 -75: Setting the LD random seed to -1688469963 -75: -75: Generated 3 of the 3 non-bonded parameter combinations -75: -75: Generated 3 of the 3 1-4 parameter combinations -75: -75: Excluding 2 bonded neighbours molecule type 'SOL' -75: -75: Setting gen_seed to -1280316961 75: -75: Velocities were taken from a Maxwell distribution at 278 K +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: Setting the LD random seed to -43233 +75: Generating 1-4 interactions: fudge = 0.5 +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: This run will generate roughly 0 Mb of data +75: There were 2 NOTEs 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: @@ -287151,7 +287869,7 @@ 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to 1557880549 +75: Setting gen_seed to -35918325 75: 75: Velocities were taken from a Maxwell distribution at 298 K 75: @@ -287165,61 +287883,59 @@ 75: 75: This run will generate roughly 0 Mb of data 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. -75: -75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: 75: Generating 1-4 interactions: fudge = 0.5 -75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: 75: 75: 75: There were 2 NOTEs -75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +75: Setting the LD random seed to -37750795 75: -75: This is simulation 0 out of 2 running as a composite GROMACS -75: multi-simulation job. Setup for this simulation: +75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: Using 2 MPI processes -75: Using 1 OpenMP thread per MPI process +75: Generated 3 of the 3 1-4 parameter combinations 75: +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: NOTE: The number of threads is not equal to the number of (logical) cpus -75: and the -pin option is set to auto: will not pin threads to cpus. -75: This can lead to significant performance degradation. -75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: starting mdrun 'spc2' -75: 2 steps, 0.0 ps. -75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Setting gen_seed to -1619036761 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. +75: Velocities were taken from a Maxwell distribution at 278 K +75: +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data +75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentConReading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: trolVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: -75: There were 2 NOTEs -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: 75: This is simulation 1 out of 2 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 2 MPI processes +75: This is simulation 0 out of 2 running as a composite GROMACS +75: multi-simulation job. Setup for this simulation: +75: +75: Using 2 MPI processes +75: Using 1 OpenMP thread per MPI process +75: 75: Using 1 OpenMP thread per MPI process 75: 75: @@ -287227,6 +287943,13 @@ 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). +75: +75: NOTE: The number of threads is not equal to the number of (logical) cpus +75: and the -pin option is set to auto: will not pin threads to cpus. +75: This can lead to significant performance degradation. +75: Consider using -pin on (and -pinoffset in case you run multiple jobs). +75: starting mdrun 'spc2' +75: 2 steps, 0.0 ps. 75: starting mdrun 'spc2' 75: 2 steps, 0.0 ps. 75: @@ -287237,25 +287960,33 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.3%. -75: The balanceable part of the MD step is 14%, load imbalance is computed from this. +75: Average load imbalance: 12.2%. +75: The balanceable part of the MD step is 0%, load imbalance is computed from this. 75: Part of the total run time spent waiting due to load imbalance: 0.0%. 75: 75: +75: NOTE: 29 % of the run time was spent in domain decomposition, +75: 0 % of the run time was spent in pair search, +75: you might want to increase nstlist (this has no effect on accuracy) +75: +75: NOTE: 20 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 12.6%. -75: The balanceable part of the MD step is 13%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 1.6%. +75: Average load imbalance: 17.6%. +75: The balanceable part of the MD step is 0%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 0.0%. 75: 75: -75: NOTE: 49 % of the run time was spent communicating energies, -75: you might want to increase some nst* mdp options +75: NOTE: 12 % of the run time was spent in domain decomposition, +75: 0 % of the run time was spent in pair search, +75: you might want to increase nstlist (this has no effect on accuracy) 75: -75: NOTE: 49 % of the run time was spent communicating energies, +75: NOTE: 16 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options -75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (15 ms) +75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (272 ms) 75: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: @@ -287269,6 +288000,7 @@ 75: and should not be used for new production simulations (in our opinion). 75: We recommend using the C-rescale barostat instead. 75: +75: Setting the LD random seed to -1393040001 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have @@ -287276,28 +288008,40 @@ 75: verlet-buffer-tolerance. 75: 75: -75: Setting the LD random seed to -1073922593 +75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +75: The Berendsen barostat does not generate any strictly correct ensemble, +75: and should not be used for new production simulations (in our opinion). +75: We recommend using the C-rescale barostat instead. 75: -75: Generated 3 of the 3 non-bonded parameter combinations +75: Generating 1-4 interactions: fudge = 0.5 +75: Generating 1-4 interactions: fudge = 0.5 +75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: Generated 3 of the 3 1-4 parameter combinations +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to 2110783460 75: -75: Velocities were taken from a Maxwell distribution at 278 K +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: There were 2 NOTEs 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: There was 1 WARNING 75: -75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to -2670641 +75: There were 2 NOTEs +75: +75: There was 1 WARNING +75: Setting the LD random seed to -378112001 +75: +75: Generated 3 of the 3 non-bonded parameter combinations +75: +75: Generated 3 of the 3 1-4 parameter combinations 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: @@ -287305,7 +288049,13 @@ 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to 996089817 +75: Excluding 2 bonded neighbours molecule type 'SOL' +75: +75: Setting gen_seed to 722450367 +75: +75: Velocities were taken from a Maxwell distribution at 278 K +75: +75: Setting gen_seed to -136930321 75: 75: Velocities were taken from a Maxwell distribution at 298 K 75: @@ -287313,36 +288063,38 @@ 75: 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: 75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: This run will generate roughly 0 Mb of data -75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -75: The Berendsen barostat does not generate any strictly correct ensemble, -75: and should not be used for new production simulations (in our opinion). -75: We recommend using the C-rescale barostat instead. -75: -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: There were 2 NOTEs +75: This run will generate roughly 0 Mb of data 75: -75: There was 1 WARNING +75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +75: 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: 75: This is simulation 0 out of 2 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 2 MPI processes +75: This is simulation 1 out of 2 running as a composite GROMACS +75: multi-simulation job. Setup for this simulation: +75: +75: Using 2 MPI processes +75: Using 1 OpenMP thread per MPI process +75: 75: Using 1 OpenMP thread per MPI process 75: 75: @@ -287350,29 +288102,6 @@ 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: starting mdrun 'spc2' -75: 2 steps, 0.0 ps. -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: -75: -75: -75: There were 2 NOTEs -75: -75: There was 1 WARNING -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -75: -75: This is simulation 1 out of 2 running as a composite GROMACS -75: multi-simulation job. Setup for this simulation: -75: -75: Using 2 MPI processes -75: Using 1 OpenMP thread per MPI process -75: 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. @@ -287380,91 +288109,92 @@ 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: starting mdrun 'spc2' 75: 2 steps, 0.0 ps. -75: -75: Writing final coordinates. +75: starting mdrun 'spc2' +75: 2 steps, 0.0 ps. 75: 75: Writing final coordinates. 75: 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.2%. -75: The balanceable part of the MD step is 16%, load imbalance is computed from this. +75: Average load imbalance: 12.1%. +75: The balanceable part of the MD step is 0%, load imbalance is computed from this. 75: Part of the total run time spent waiting due to load imbalance: 0.0%. 75: 75: +75: NOTE: 10 % of the run time was spent in domain decomposition, +75: 0 % of the run time was spent in pair search, +75: you might want to increase nstlist (this has no effect on accuracy) +75: +75: NOTE: 30 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: +75: Writing final coordinates. +75: 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.1%. -75: The balanceable part of the MD step is 12%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.0%. +75: Average load imbalance: 5.3%. +75: The balanceable part of the MD step is 9%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 0.5%. 75: 75: -75: NOTE: 49 % of the run time was spent communicating energies, -75: you might want to increase some nst* mdp options +75: NOTE: 15 % of the run time was spent in domain decomposition, +75: 0 % of the run time was spent in pair search, +75: you might want to increase nstlist (this has no effect on accuracy) 75: -75: NOTE: 49 % of the run time was spent communicating energies, +75: NOTE: 38 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options -75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (14 ms) -75: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (89 ms total) +75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (208 ms) +75: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (1216 ms total) 75: 75: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest 75: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: +75: Setting the LD random seed to -554977381 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. +75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: Setting the LD random seed to -1515341849 -75: Setting the LD random seed to 402615783 -75: Generating 1-4 interactions: fudge = 0.5 +75: Generated 3 of the 3 1-4 parameter combinations 75: Generating 1-4 interactions: fudge = 0.5 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: +75: Setting gen_seed to -1074547844 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: Velocities were taken from a Maxwell distribution at 298 K +75: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: Generated 3 of the 3 non-bonded parameter combinations -75: -75: Generated 3 of the 3 1-4 parameter combinations -75: -75: Excluding 2 bonded neighbours molecule type 'SOL' -75: -75: Generated 3 of the 3 non-bonded parameter combinations +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: Setting the LD random seed to -172578 75: -75: Generated 3 of the 3 1-4 parameter combinations +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' -75: Setting the LD random seed to -204342537 -75: Setting the LD random seed to 1744402814 +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: -75: Setting gen_seed to -121635865 +75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: Velocities were taken from a Maxwell distribution at 298 K +75: This run will generate roughly 0 Mb of data 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Setting gen_seed to -1075052613 75: -75: Velocities were taken from a Maxwell distribution at 288 K 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: There were 2 NOTEs +75: Generating 1-4 interactions: fudge = 0.5 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: @@ -287472,27 +288202,20 @@ 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Generated 3 of the 3 non-bonded parameter combinations -75: -75: Generated 3 of the 3 1-4 parameter combinations -75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +75: Setting gen_seed to -839032833 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: Velocities were taken from a Maxwell distribution at 278 K +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: 75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: Generating 1-4 interactions: fudge = 0.5 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: @@ -287500,23 +288223,26 @@ 75: 75: There were 2 NOTEs 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: +75: This run will generate roughly 0 Mb of data 75: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. 75: -75: There were 2 NOTEs +75: Setting the LD random seed to 2013261435 +75: Generating 1-4 interactions: fudge = 0.5 75: -75: This run will generate roughly 0 Mb of data +75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: This run will generate roughly 0 Mb of data +75: Generated 3 of the 3 1-4 parameter combinations 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -910038083 +75: Setting gen_seed to -371331587 75: -75: Velocities were taken from a Maxwell distribution at 268 K +75: Velocities were taken from a Maxwell distribution at 288 K +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: @@ -287526,44 +288252,57 @@ 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. +75: +75: +75: +75: There were 2 NOTEs +75: 75: This run will generate roughly 0 Mb of data 75: -75: Setting gen_seed to 1040930683 +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. 75: -75: Velocities were taken from a Maxwell distribution at 278 K -75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Setting the LD random seed to 1978639731 +75: Generating 1-4 interactions: fudge = 0.5 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. +75: Generated 3 of the 3 non-bonded parameter combinations 75: +75: Generated 3 of the 3 1-4 parameter combinations +75: +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: +75: Setting gen_seed to -1392771619 75: -75: There were 2 NOTEs +75: Velocities were taken from a Maxwell distribution at 268 K 75: Number of degrees of freedom in T-Coupling group System is 9.00 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: 75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: -75: There were 2 NOTEs +75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data +75: +75: There were 2 NOTEs 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 75: 75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 @@ -287572,30 +288311,30 @@ 75: 75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 75: -75: This is simulation 1 out of 4 running as a composite GROMACS -75: multi-simulation job. Setup for this simulation: -75: -75: Using 1 MPI process -75: Using 1 OpenMP thread -75: 75: This is simulation 0 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: Using 1 OpenMP thread -75: 75: This is simulation 2 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: Using 1 OpenMP thread +75: This is simulation 1 out of 4 running as a composite GROMACS +75: multi-simulation job. Setup for this simulation: 75: +75: Using 1 MPI process 75: This is simulation 3 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process 75: Using 1 OpenMP thread 75: +75: Using 1 OpenMP thread +75: +75: Using 1 OpenMP thread +75: +75: Using 1 OpenMP thread +75: 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. @@ -287625,13 +288364,13 @@ 75: starting mdrun 'spc2' 75: 100 steps, 0.1 ps. 75: -75: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps +75: Step 1: Run time exceeded 0.000 hours, will terminate the run within 400 steps 75: -75: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps +75: Step 1: Run time exceeded 0.000 hours, will terminate the run within 400 steps 75: -75: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps +75: Step 1: Run time exceeded 0.000 hours, will terminate the run within 400 steps 75: -75: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps +75: Step 2: Run time exceeded 0.000 hours, will terminate the run within 400 steps 75: 75: Writing final coordinates. 75: @@ -287641,46 +288380,37 @@ 75: 75: Writing final coordinates. 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precisionReading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: ) +75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 psOverriding nsteps with value passed on the command line: 2 steps, 0.002 ps +75: +75: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 +75: +75: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 +75: +75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +75: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 +75: 75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: 75: +75: 75: This is simulation 0 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: Using 1 OpenMP thread -75: -75: -75: NOTE: The number of threads is not equal to the number of (logical) cpus -75: and the -pin option is set to auto: will not pin threads to cpus. -75: This can lead to significant performance degradation. -75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: starting mdrun 'spc2' -75: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -75: Changing nstlist from 10 to 25, rlist from 0.738 to 0.815 75: +75: This is simulation 3 out of 4 running as a composite GROMACS +75: multi-simulation job. Setup for this simulation: 75: +75: Using 1 MPI process 75: This is simulation 1 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: Using 1 OpenMP thread -75: -75: -75: NOTE: The number of threads is not equal to the number of (logical) cpus -75: and the -pin option is set to auto: will not pin threads to cpus. -75: This can lead to significant performance degradation. -75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: starting mdrun 'spc2' -75: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -75: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 -75: 75: 75: This is simulation 2 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: @@ -287688,24 +288418,27 @@ 75: Using 1 MPI process 75: Using 1 OpenMP thread 75: +75: Using 1 OpenMP thread +75: +75: Using 1 OpenMP thread Using 1 OpenMP thread +75: +75: +75: 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: starting mdrun 'spc2' -75: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: +75: NOTE: The number of threads is not equal to the number of (logical) cpus +75: and the -pin option is set to auto: will not pin threads to cpus. +75: This can lead to significant performance degradation. +75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: -75: This is simulation 3 out of 4 running as a composite GROMACS -75: multi-simulation job. Setup for this simulation: -75: -75: Using 1 MPI process -75: Using 1 OpenMP thread -75: +75: NOTE: The number of threads is not equal to the number of (logical) cpus +75: and the -pin option is set to auto: will not pin threads to cpus. +75: This can lead to significant performance degradation. +75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. @@ -287713,6 +288446,12 @@ 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: starting mdrun 'spc2' 75: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +75: starting mdrun 'spc2' +75: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +75: starting mdrun 'spc2' +75: starting mdrun 'spc2' +75: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +75: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 75: 75: Writing final coordinates. 75: @@ -287721,13 +288460,13 @@ 75: Writing final coordinates. 75: 75: Writing final coordinates. -75: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (377 ms) -75: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (379 ms total) +75: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (3925 ms) +75: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (3931 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 5 tests from 2 test suites ran. (675 ms total) +75: [==========] 5 tests from 2 test suites ran. (5399 ms total) 75: [ PASSED ] 5 tests. -75/91 Test #75: MdrunMultiSimReplexTests ..................... Passed 1.06 sec +75/91 Test #75: MdrunMultiSimReplexTests ..................... Passed 5.89 sec test 76 Start 76: MdrunMultiSimReplexEquivalenceTests @@ -287739,25 +288478,25 @@ 76: [----------] 8 tests from LF/ReplicaExchangeTest 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. @@ -287765,8 +288504,6 @@ 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generating 1-4 interactions: fudge = 0.5 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 @@ -287775,25 +288512,7 @@ 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 268 K -76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: 76: Velocities were taken from a Maxwell distribution at 288 K -76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: -76: Velocities were taken from a Maxwell distribution at 278 K -76: -76: Velocities were taken from a Maxwell distribution at 298 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -287804,15 +288523,23 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: There were 2 NOTEs +76: Generated 330891 of the 330891 non-bonded parameter combinations +76: Generating 1-4 interactions: fudge = 0.5 76: -76: This run will generate roughly 0 Mb of data +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 298 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -287823,15 +288550,21 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: There were 2 NOTEs +76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 268 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -287842,7 +288575,7 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -287851,6 +288584,12 @@ 76: There were 2 NOTEs 76: 76: This run will generate roughly 0 Mb of data +76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 278 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -287861,7 +288600,7 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -287871,35 +288610,28 @@ 76: 76: This run will generate roughly 0 Mb of data 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -76: -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -76: -76: This is simulation 2 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: -76: -76: Using 1 MPI process -76: Using 1 OpenMP thread -76: -76: This is simulation 0 out of 4 running as a composite GROMACS +76: This is simulation 3 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process 76: Using 1 OpenMP thread 76: -76: This is simulation 3 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: 76: -76: Using 1 MPI process -76: Using 1 OpenMP thread +76: NOTE: The number of threads is not equal to the number of (logical) cpus +76: and the -pin option is set to auto: will not pin threads to cpus. +76: This can lead to significant performance degradation. +76: Consider using -pin on (and -pinoffset in case you run multiple jobs). +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: This is simulation 1 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: @@ -287912,16 +288644,29 @@ 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: +76: This is simulation 2 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: +76: +76: Using 1 MPI process +76: Using 1 OpenMP thread 76: -76: NOTE: The number of threads is not equal to the number of (logical) cpus -76: and the -pin option is set to auto: will not pin threads to cpus. -76: This can lead to significant performance degradation. -76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: This is simulation 0 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: +76: +76: Using 1 MPI process +76: Using 1 OpenMP thread +76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -287929,12 +288674,6 @@ 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: @@ -287952,16 +288691,16 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (146 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (571 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -287969,13 +288708,13 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -287983,13 +288722,13 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -287997,13 +288736,13 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -288011,13 +288750,13 @@ 76: system, you can probably ignore this warning. 76: 76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generating 1-4 interactions: fudge = 0.5 -76: Generating 1-4 interactions: fudge = 0.5 76: Generating 1-4 interactions: fudge = 0.5 +76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generated 330891 of the 330891 non-bonded parameter combinations +76: Generating 1-4 interactions: fudge = 0.5 +76: Generating 1-4 interactions: fudge = 0.5 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: @@ -288034,14 +288773,14 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: There were 2 NOTEs 76: 76: There was 1 WARNING @@ -288050,20 +288789,24 @@ 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 298 K +76: Velocities were taken from a Maxwell distribution at 288 K 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: Velocities were taken from a Maxwell distribution at 298 K 76: -76: Velocities were taken from a Maxwell distribution at 288 K +76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: Velocities were taken from a Maxwell distribution at 278 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: +76: This run will generate roughly 0 Mb of data 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -288073,7 +288816,10 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: This run will generate roughly 0 Mb of data +76: +76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -288082,11 +288828,9 @@ 76: There were 2 NOTEs 76: 76: There was 1 WARNING -76: -76: This run will generate roughly 0 Mb of data 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -288095,16 +288839,11 @@ 76: There were 2 NOTEs 76: 76: There was 1 WARNING +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -76: -76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: This run will generate roughly 0 Mb of data +76: Velocities were taken from a Maxwell distribution at 278 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -288117,7 +288856,7 @@ 76: 76: This run will generate roughly 0 Mb of data 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -288128,9 +288867,9 @@ 76: There was 1 WARNING 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -288139,11 +288878,13 @@ 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 2 out of 4 running as a composite GROMACS +76: This is simulation 1 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: +76: This is simulation 0 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: This is simulation 0 out of 4 running as a composite GROMACS +76: This is simulation 2 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process @@ -288151,33 +288892,37 @@ 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: Using 1 OpenMP thread -76: -76: This is simulation 1 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process 76: Using 1 OpenMP thread 76: -76: Using 1 OpenMP thread +76: Using 1 OpenMP thread Using 1 OpenMP thread +76: 76: -76: Using 1 OpenMP thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. +76: Using 1 OpenMP thread +76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -288185,12 +288930,6 @@ 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: @@ -288207,16 +288946,17 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (148 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (556 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExcha +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: @@ -288231,35 +288971,34 @@ 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: -76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: ngeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generating 1-4 interactions: fudge = 0.5 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations +76: Generated 330891 of the 330891 non-bonded parameter combinations +76: Generating 1-4 interactions: fudge = 0.5 76: Generating 1-4 interactions: fudge = 0.5 76: 76: Generated 330891 of the 330891 1-4 parameter combinations @@ -288277,13 +289016,13 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: +76: This run will generate roughly 0 Mb of data 76: 76: There were 3 NOTEs 76: @@ -288291,16 +289030,18 @@ 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 288 K +76: Velocities were taken from a Maxwell distribution at 298 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. 76: -76: Velocities were taken from a Maxwell distribution at 278 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: +76: There were 3 NOTEs 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: @@ -288308,15 +289049,13 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: +76: This run will generate roughly 0 Mb of data 76: +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: There were 3 NOTEs +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: This run will generate roughly 0 Mb of data +76: Velocities were taken from a Maxwell distribution at 278 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -288327,8 +289066,6 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. @@ -288337,11 +289074,13 @@ 76: 76: There were 3 NOTEs 76: +76: This run will generate roughly 0 Mb of data +76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 298 K +76: Velocities were taken from a Maxwell distribution at 288 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -288352,20 +289091,20 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: This run will generate roughly 0 Mb of data +76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs -76: -76: This run will generate roughly 0 Mb of data 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -288374,30 +289113,31 @@ 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 0 out of 4 running as a composite GROMACS +76: This is simulation 2 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: Using 1 OpenMP thread -76: -76: This is simulation 2 out of 4 running as a composite GROMACS +76: This is simulation 0 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: Using 1 OpenMP thread +76: This is simulation 3 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: 76: +76: Using 1 MPI process 76: This is simulation 1 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process 76: Using 1 OpenMP thread 76: -76: This is simulation 3 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: -76: -76: Using 1 MPI process 76: Using 1 OpenMP thread 76: +76: Using 1 OpenMP thread Using 1 OpenMP thread +76: +76: +76: +76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -288413,7 +289153,6 @@ 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. @@ -288421,11 +289160,11 @@ 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. 76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. +76: 16 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: @@ -288442,7 +289181,7 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (170 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (433 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: @@ -288464,18 +289203,18 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -288483,18 +289222,18 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -288502,18 +289241,18 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -288533,7 +289272,7 @@ 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 268 K +76: Velocities were taken from a Maxwell distribution at 288 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -288544,29 +289283,23 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: -76: There were 3 NOTEs -76: -76: There was 1 WARNING -76: 76: This run will generate roughly 0 Mb of data 76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: There were 3 NOTEs 76: -76: Velocities were taken from a Maxwell distribution at 278 K +76: There was 1 WARNING 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 288 K +76: Velocities were taken from a Maxwell distribution at 298 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -288577,17 +289310,23 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: There were 3 NOTEs 76: 76: There was 1 WARNING +76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 268 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -288600,7 +289339,7 @@ 76: 76: This run will generate roughly 0 Mb of data 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -288614,7 +289353,7 @@ 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 298 K +76: Velocities were taken from a Maxwell distribution at 278 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -288625,21 +289364,21 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: There were 3 NOTEs 76: 76: There was 1 WARNING -76: -76: This run will generate roughly 0 Mb of data 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: @@ -288649,20 +289388,18 @@ 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 0 out of 4 running as a composite GROMACS +76: This is simulation 1 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: -76: -76: Using 1 MPI process 76: This is simulation 2 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: This is simulation 1 out of 4 running as a composite GROMACS +76: This is simulation 0 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: Using 1 OpenMP thread 76: +76: Using 1 MPI process 76: This is simulation 3 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: @@ -288673,12 +289410,14 @@ 76: 76: Using 1 OpenMP thread 76: +76: Using 1 OpenMP thread +76: +76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. @@ -288698,9 +289437,9 @@ 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. 76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. +76: 16 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: @@ -288717,30 +289456,28 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (158 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (528 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s 76: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExcha 76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: -76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: ngeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 -76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generating 1-4 interactions: fudge = 0.5 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 278 K +76: Velocities were taken from a Maxwell distribution at 298 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -288751,21 +289488,23 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExcha +76: ngeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: +76: Generating 1-4 interactions: fudge = 0.5 76: 76: There were 2 NOTEs -76: +76: Generated 330891 of the 330891 non-bonded parameter combinations 76: This run will generate roughly 0 Mb of data 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 298 K +76: Velocities were taken from a Maxwell distribution at 278 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -288776,27 +289515,27 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: +76: This run will generate roughly 0 Mb of data 76: 76: There were 2 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 1 out of 2 running as a composite GROMACS +76: This is simulation 0 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes -76: This is simulation 0 out of 2 running as a composite GROMACS +76: This is simulation 1 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes @@ -288826,32 +289565,35 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 0.9%. -76: The balanceable part of the MD step is 44%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.4%. +76: Average load imbalance: 2.2%. +76: The balanceable part of the MD step is 38%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.8%. 76: 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 0.6%. -76: The balanceable part of the MD step is 47%, load imbalance is computed from this. +76: Average load imbalance: 1.2%. +76: The balanceable part of the MD step is 25%, load imbalance is computed from this. 76: Part of the total run time spent waiting due to load imbalance: 0.3%. 76: +76: +76: NOTE: 23 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (143 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (342 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -288859,13 +289601,13 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -288892,14 +289634,14 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: There were 2 NOTEs 76: 76: There was 1 WARNING @@ -288919,8 +289661,6 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. @@ -288930,6 +289670,8 @@ 76: There were 2 NOTEs 76: 76: There was 1 WARNING +76: +76: This run will generate roughly 0 Mb of data 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -288945,9 +289687,9 @@ 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes -76: Using 1 OpenMP thread per MPI processUsing 1 OpenMP thread per MPI process -76: +76: Using 1 OpenMP thread per MPI process 76: +76: Using 1 OpenMP thread per MPI process 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -288971,23 +289713,29 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.9%. -76: The balanceable part of the MD step is 40%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.7%. +76: Average load imbalance: 2.0%. +76: The balanceable part of the MD step is 46%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.9%. 76: 76: +76: NOTE: 6 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options +76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.7%. -76: The balanceable part of the MD step is 43%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.7%. +76: Average load imbalance: 0.6%. +76: The balanceable part of the MD step is 37%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.2%. +76: 76: +76: NOTE: 22 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (117 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (229 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: @@ -289020,7 +289768,7 @@ 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 278 K +76: Velocities were taken from a Maxwell distribution at 298 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -289033,7 +289781,7 @@ 76: 76: This run will generate roughly 0 Mb of data 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -289045,8 +289793,7 @@ 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 298 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Velocities were taken from a Maxwell distribution at 278 K 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -289056,28 +289803,29 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 3 NOTEs -76: -76: This run will generate roughly 0 Mb of data 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: +76: This is simulation 1 out of 2 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: 76: This is simulation 0 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes -76: This is simulation 1 out of 2 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes 76: Using 1 OpenMP thread per MPI process @@ -289085,58 +289833,58 @@ 76: Using 1 OpenMP thread per MPI process 76: 76: +76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. -76: -76: Writing final coordinates. +76: 16 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.8%. -76: The balanceable part of the MD step is 45%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.8%. +76: Average load imbalance: 0.8%. +76: The balanceable part of the MD step is 38%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.3%. 76: 76: +76: Writing final coordinates. +76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.3%. -76: The balanceable part of the MD step is 38%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.5%. +76: Average load imbalance: 1.2%. +76: The balanceable part of the MD step is 46%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.6%. 76: 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (122 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (224 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -289144,18 +289892,18 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -289182,14 +289930,14 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: There were 3 NOTEs 76: 76: There was 1 WARNING @@ -289215,14 +289963,14 @@ 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: There were 3 NOTEs 76: 76: There was 1 WARNING -76: -76: This run will generate roughly 0 Mb of data 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -289236,8 +289984,8 @@ 76: 76: Using 2 MPI processes 76: Using 1 OpenMP thread per MPI process -76: Using 1 OpenMP thread per MPI process 76: +76: Using 1 OpenMP thread per MPI process 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -289261,47 +290009,54 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.5%. -76: The balanceable part of the MD step is 45%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.7%. +76: Average load imbalance: 1.6%. +76: The balanceable part of the MD step is 2%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.0%. 76: 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 0.7%. -76: The balanceable part of the MD step is 46%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.3%. +76: Average load imbalance: 2.1%. +76: The balanceable part of the MD step is 3%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.1%. +76: 76: +76: NOTE: 13 % of the run time was spent in domain decomposition, +76: 0 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: +76: NOTE: 12 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (122 ms) -76: [----------] 8 tests from LF/ReplicaExchangeTest (1131 ms total) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (728 ms) +76: [----------] 8 tests from LF/ReplicaExchangeTest (3697 ms total) 76: 76: [----------] 2 tests from VV/ReplicaExchangeTest 76: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. @@ -289319,12 +290074,6 @@ 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Velocities were taken from a Maxwell distribution at 288 K -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: 76: Velocities were taken from a Maxwell distribution at 278 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: @@ -289338,13 +290087,19 @@ 76: 76: This run will generate roughly 0 Mb of data 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 2 NOTEs +76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 288 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -289355,7 +290110,9 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: This run will generate roughly 0 Mb of data +76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -289363,8 +290120,6 @@ 76: 76: There were 2 NOTEs 76: -76: This run will generate roughly 0 Mb of data -76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' @@ -289380,8 +290135,6 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. @@ -289390,6 +290143,8 @@ 76: 76: There were 2 NOTEs 76: +76: This run will generate roughly 0 Mb of data +76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' @@ -289397,6 +290152,14 @@ 76: Velocities were taken from a Maxwell distribution at 298 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: +76: +76: +76: There were 2 NOTEs +76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -289406,17 +290169,9 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: -76: There were 2 NOTEs 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -289427,30 +290182,31 @@ 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: +76: This is simulation 2 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: 76: This is simulation 0 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: Using 1 OpenMP thread -76: -76: This is simulation 3 out of 4 running as a composite GROMACS +76: This is simulation 1 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: Using 1 OpenMP thread 76: -76: This is simulation 1 out of 4 running as a composite GROMACS +76: Using 1 MPI process +76: This is simulation 3 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process 76: Using 1 OpenMP thread 76: -76: This is simulation 2 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: -76: -76: Using 1 MPI process 76: Using 1 OpenMP thread 76: +76: Using 1 OpenMP thread Using 1 OpenMP thread +76: +76: +76: +76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -289466,19 +290222,18 @@ 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. +76: 16 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: @@ -289495,20 +290250,20 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (150 ms) -76: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: +76: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (552 ms) +76: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations @@ -289518,7 +290273,7 @@ 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 278 K +76: Velocities were taken from a Maxwell distribution at 298 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -289527,23 +290282,23 @@ 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: -76: This run will generate roughly 0 Mb of data -76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: +76: This run will generate roughly 0 Mb of data +76: 76: There were 2 NOTEs 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 298 K +76: Velocities were taken from a Maxwell distribution at 278 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -289556,7 +290311,7 @@ 76: 76: This run will generate roughly 0 Mb of data 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -289570,11 +290325,11 @@ 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 1 out of 2 running as a composite GROMACS +76: This is simulation 0 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes -76: This is simulation 0 out of 2 running as a composite GROMACS +76: This is simulation 1 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes @@ -289599,34 +290354,34 @@ 76: 76: Writing final coordinates. 76: -76: Writing final coordinates. -76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 0.4%. +76: Average load imbalance: 0.8%. 76: The balanceable part of the MD step is 39%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.1%. +76: Part of the total run time spent waiting due to load imbalance: 0.3%. +76: 76: +76: Writing final coordinates. 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 5.1%. -76: The balanceable part of the MD step is 32%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.6%. +76: Average load imbalance: 0.5%. +76: The balanceable part of the MD step is 27%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.1%. 76: 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (118 ms) -76: [----------] 2 tests from VV/ReplicaExchangeTest (269 ms total) +76: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (393 ms) +76: [----------] 2 tests from VV/ReplicaExchangeTest (960 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 10 tests from 2 test suites ran. (1516 ms total) +76: [==========] 10 tests from 2 test suites ran. (4899 ms total) 76: [ PASSED ] 10 tests. -76/91 Test #76: MdrunMultiSimReplexEquivalenceTests .......... Passed 1.89 sec +76/91 Test #76: MdrunMultiSimReplexEquivalenceTests .......... Passed 5.40 sec test 77 Start 77: MdrunMpi1RankPmeTests @@ -289636,7 +290391,7 @@ 77: [==========] Running 19 tests from 1 test suite. 77: [----------] Global test environment set-up. 77: [----------] 19 tests from ReproducesEnergies/PmeTest -77: Setting the LD random seed to -134754483 +77: Setting the LD random seed to -1543508065 77: 77: Generated 8 of the 10 non-bonded parameter combinations 77: @@ -289646,15 +290401,15 @@ 77: Number of degrees of freedom in T-Coupling group rest is 12.00 77: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 77: +77: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 +77: +77: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K +77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 77: NVE simulation: will use the initial temperature of 1046.791 K for 77: determining the Verlet buffer size 77: 77: -77: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 -77: -77: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K -77: 77: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 77: 77: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm @@ -289666,6 +290421,7 @@ 77: Estimate for the relative computational load of the PME mesh part: 1.00 77: 77: This run will generate roughly 0 Mb of data +77: Setting the LD random seed to -2053114380 77: 77: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 77: The optimal PME mesh load for parallel simulations is below 0.5 @@ -289680,7 +290436,6 @@ 77: For a correct single-point energy evaluation with nsteps = 0, use 77: continuation = yes to avoid constraining the input coordinates. 77: -77: Setting the LD random seed to -437349686 77: 77: Generated 8 of the 10 non-bonded parameter combinations 77: @@ -289693,13 +290448,6 @@ 77: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 77: 77: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K -77: Number of degrees of freedom in T-Coupling group rest is 13.00 -77: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -77: -77: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -77: NVE simulation: will use the initial temperature of 966.268 K for -77: determining the Verlet buffer size -77: 77: 77: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 77: @@ -289712,6 +290460,14 @@ 77: Estimate for the relative computational load of the PME mesh part: 1.00 77: 77: This run will generate roughly 0 Mb of data +77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu +77: Number of degrees of freedom in T-Coupling group rest is 13.00 +77: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +77: +77: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +77: NVE simulation: will use the initial temperature of 966.268 K for +77: determining the Verlet buffer size +77: 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 77: The optimal PME mesh load for parallel simulations is below 0.5 @@ -289721,7 +290477,6 @@ 77: 77: 77: There were 3 NOTEs -77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu 77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used @@ -289739,11 +290494,11 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.047 0.023 199.6 +77: Time: 0.170 0.085 199.8 77: (ns/day) (hour/ns) -77: Performance: 77.612 0.309 +77: Performance: 21.323 1.126 77: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (174 ms) +77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (462 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -289762,11 +290517,11 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.041 0.020 199.6 +77: Time: 0.215 0.108 199.9 77: (ns/day) (hour/ns) -77: Performance: 88.711 0.271 +77: Performance: 16.853 1.424 77: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (24 ms) +77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (204 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 77: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 77: Test is being skipped because: @@ -289806,12 +290561,16 @@ 77: starting mdrun 'spc-and-methanol' 77: 0 steps, 0.0 ps. 77: +77: NOTE: 28 % of the run time was spent in domain decomposition, +77: 9 % of the run time was spent in pair search, +77: you might want to increase nstlist (this has no effect on accuracy) +77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.003 0.001 194.3 +77: Time: 0.338 0.169 199.9 77: (ns/day) (hour/ns) -77: Performance: 63.633 0.377 +77: Performance: 0.511 46.958 77: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (542 ms) +77: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (1074 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 77: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 77: Test is being skipped because: @@ -289909,11 +290668,11 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.035 0.018 199.7 +77: Time: 0.059 0.030 199.6 77: (ns/day) (hour/ns) -77: Performance: 102.837 0.233 +77: Performance: 61.373 0.391 77: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (21 ms) +77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (37 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 77: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 77: Test is being skipped because: @@ -289930,10 +290689,10 @@ 77: Non-GPU build of GROMACS. 77: 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -77: [----------] 19 tests from ReproducesEnergies/PmeTest (764 ms total) +77: [----------] 19 tests from ReproducesEnergies/PmeTest (1782 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 19 tests from 1 test suite ran. (798 ms total) +77: [==========] 19 tests from 1 test suite ran. (1819 ms total) 77: [ PASSED ] 4 tests. 77: [ SKIPPED ] 15 tests, listed below: 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -289951,7 +290710,7 @@ 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -77/91 Test #77: MdrunMpi1RankPmeTests ........................ Passed 1.14 sec +77/91 Test #77: MdrunMpi1RankPmeTests ........................ Passed 2.30 sec test 78 Start 78: MdrunMpi2RankPmeTests @@ -289961,13 +290720,6 @@ 78: [==========] Running 19 tests from 1 test suite. 78: [----------] Global test environment set-up. 78: [----------] 19 tests from ReproducesEnergies/PmeTest -78: Setting the LD random seed to 2095856363 -78: -78: Generated 8 of the 10 non-bonded parameter combinations -78: -78: Excluding 2 bonded neighbours molecule type 'Methanol' -78: -78: Excluding 2 bonded neighbours molecule type 'SOL' 78: Number of degrees of freedom in T-Coupling group rest is 12.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: @@ -289976,6 +290728,22 @@ 78: determining the Verlet buffer size 78: 78: +78: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +78: The optimal PME mesh load for parallel simulations is below 0.5 +78: and for highly parallel simulations between 0.25 and 0.33, +78: for higher performance, increase the cut-off and the PME grid spacing. +78: +78: +78: +78: There were 2 NOTEs +78: Setting the LD random seed to -1557234829 +78: +78: Generated 8 of the 10 non-bonded parameter combinations +78: +78: Excluding 2 bonded neighbours molecule type 'Methanol' +78: +78: Excluding 2 bonded neighbours molecule type 'SOL' +78: 78: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 78: 78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K @@ -289988,15 +290756,6 @@ 78: Calculating fourier grid dimensions for X Y Z 78: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 78: -78: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -78: The optimal PME mesh load for parallel simulations is below 0.5 -78: and for highly parallel simulations between 0.25 and 0.33, -78: for higher performance, increase the cut-off and the PME grid spacing. -78: -78: -78: -78: There were 2 NOTEs -78: 78: Estimate for the relative computational load of the PME mesh part: 1.00 78: 78: This run will generate roughly 0 Mb of data @@ -290005,7 +290764,7 @@ 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -603979909 +78: Setting the LD random seed to -302084353 78: 78: Generated 8 of the 10 non-bonded parameter combinations 78: @@ -290017,13 +290776,25 @@ 78: Number of degrees of freedom in T-Coupling group rest is 13.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: -78: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 -78: 78: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 78: NVE simulation: will use the initial temperature of 966.268 K for 78: determining the Verlet buffer size 78: 78: +78: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +78: The optimal PME mesh load for parallel simulations is below 0.5 +78: and for highly parallel simulations between 0.25 and 0.33, +78: for higher performance, increase the cut-off and the PME grid spacing. +78: +78: +78: +78: There were 3 NOTEs +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +78: Can not increase nstlist because an NVE ensemble is used +78: +78: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 +78: 78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K 78: 78: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm @@ -290037,19 +290808,7 @@ 78: Estimate for the relative computational load of the PME mesh part: 1.00 78: 78: This run will generate roughly 0 Mb of data -78: -78: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -78: The optimal PME mesh load for parallel simulations is below 0.5 -78: and for highly parallel simulations between 0.25 and 0.33, -78: for higher performance, increase the cut-off and the PME grid spacing. -78: -78: -78: -78: There were 3 NOTEs 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -78: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process 78: @@ -290066,20 +290825,24 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.3%. -78: The balanceable part of the MD step is 8%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.1%. +78: Average load imbalance: 6.2%. +78: The balanceable part of the MD step is 3%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.2%. 78: 78: -78: NOTE: 29 % of the run time was spent communicating energies, +78: NOTE: 14 % of the run time was spent in domain decomposition, +78: 0 % of the run time was spent in pair search, +78: you might want to increase nstlist (this has no effect on accuracy) +78: +78: NOTE: 40 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.069 0.017 398.6 +78: Time: 0.342 0.094 366.0 78: (ns/day) (hour/ns) -78: Performance: 105.196 0.228 +78: Performance: 19.400 1.237 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (163 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (546 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -290100,20 +290863,26 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 1.7%. -78: The balanceable part of the MD step is 8%, load imbalance is computed from this. +78: Average load imbalance: 4.4%. +78: The balanceable part of the MD step is 2%, load imbalance is computed from this. 78: Part of the total run time spent waiting due to load imbalance: 0.1%. 78: 78: -78: NOTE: 27 % of the run time was spent communicating energies, +78: NOTE: 15 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.062 0.015 398.7 +78: Time: 0.207 0.052 399.3 78: (ns/day) (hour/ns) -78: Performance: 117.505 0.204 +78: Performance: 35.036 0.685 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (19 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +78: Can not increase nstlist because an NVE ensemble is used +78: Using 2 MPI processes +78: Using 2 OpenMP threads per MPI process +78: +78: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (261 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu @@ -290121,12 +290890,6 @@ 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -78: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -78: Can not increase nstlist because an NVE ensemble is used -78: Using 2 MPI processes -78: Using 2 OpenMP threads per MPI process -78: 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. @@ -290135,12 +290898,16 @@ 78: starting mdrun 'spc-and-methanol' 78: 0 steps, 0.0 ps. 78: +78: NOTE: 21 % of the run time was spent in domain decomposition, +78: 11 % of the run time was spent in pair search, +78: you might want to increase nstlist (this has no effect on accuracy) +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.005 0.001 384.0 +78: Time: 1.416 0.362 391.2 78: (ns/day) (hour/ns) -78: Performance: 61.230 0.392 +78: Performance: 0.239 100.546 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (523 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (1651 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu @@ -290163,12 +290930,12 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.071 0.018 398.0 +78: Time: 1.263 0.316 399.9 78: (ns/day) (hour/ns) -78: Performance: 101.525 0.236 +78: Performance: 5.745 4.178 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (120 ms) -78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto +78: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (615 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used @@ -290186,11 +290953,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.065 0.016 398.0 +78: Time: 0.378 0.095 399.1 78: (ns/day) (hour/ns) -78: Performance: 111.265 0.216 +78: Performance: 19.146 1.254 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (19 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (167 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu @@ -290213,11 +290980,11 @@ 78: 0 steps, 0.0 ps. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.006 0.002 352.5 +78: Time: 0.006 0.002 327.1 78: (ns/day) (hour/ns) -78: Performance: 53.148 0.452 +78: Performance: 46.600 0.515 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (397 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (637 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu @@ -290242,28 +291009,32 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.1%. -78: The balanceable part of the MD step is 7%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.1%. +78: Average load imbalance: 2.4%. +78: The balanceable part of the MD step is 1%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.0%. 78: 78: -78: NOTE: 26 % of the run time was spent communicating energies, +78: NOTE: 15 % of the run time was spent in domain decomposition, +78: 2 % of the run time was spent in pair search, +78: you might want to increase nstlist (this has no effect on accuracy) +78: +78: NOTE: 9 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.066 0.016 398.4 +78: Time: 0.882 0.228 386.1 78: (ns/day) (hour/ns) -78: Performance: 110.099 0.218 +78: Performance: 7.946 3.020 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (20 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (274 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -78: [----------] 19 tests from ReproducesEnergies/PmeTest (1265 ms total) +78: [----------] 19 tests from ReproducesEnergies/PmeTest (4171 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 19 tests from 1 test suite ran. (1307 ms total) +78: [==========] 19 tests from 1 test suite ran. (4228 ms total) 78: [ PASSED ] 7 tests. 78: [ SKIPPED ] 12 tests, listed below: 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -290278,7 +291049,7 @@ 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -78/91 Test #78: MdrunMpi2RankPmeTests ........................ Passed 1.66 sec +78/91 Test #78: MdrunMpi2RankPmeTests ........................ Passed 4.69 sec test 79 Start 79: MdrunCoordinationBasicTests1Rank @@ -290334,9 +291105,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.017 0.017 99.8 +79: Time: 0.020 0.020 99.8 79: (ns/day) (hour/ns) -79: Performance: 84.204 0.285 +79: Performance: 74.471 0.322 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290382,9 +291153,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.7 +79: Time: 0.012 0.012 99.7 79: (ns/day) (hour/ns) -79: Performance: 175.211 0.137 +79: Performance: 119.535 0.201 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -290420,6 +291191,8 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: This run will generate roughly 0 Mb of data +79: 79: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: COM removal frequency is set to (1). 79: Other settings require a global communication frequency of 4. @@ -290429,8 +291202,6 @@ 79: 79: 79: There were 5 NOTEs -79: -79: This run will generate roughly 0 Mb of data 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used @@ -290445,9 +291216,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.008 0.008 99.6 +79: Time: 0.012 0.012 99.7 79: (ns/day) (hour/ns) -79: Performance: 188.472 0.127 +79: Performance: 121.640 0.197 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -290479,6 +291250,8 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: This run will generate roughly 0 Mb of data +79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: COM removal frequency is set to (1). 79: Other settings require a global communication frequency of 100. @@ -290488,8 +291261,6 @@ 79: 79: 79: There were 4 NOTEs -79: -79: This run will generate roughly 0 Mb of data 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used @@ -290504,9 +291275,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.5 +79: Time: 0.013 0.013 99.6 79: (ns/day) (hour/ns) -79: Performance: 140.221 0.171 +79: Performance: 114.684 0.209 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: @@ -290538,8 +291309,6 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data -79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: COM removal frequency is set to (1). 79: Other settings require a global communication frequency of 100. @@ -290548,6 +291317,8 @@ 79: Consider setting nstcomm to a multiple of 100. 79: 79: +79: This run will generate roughly 0 Mb of data +79: 79: There were 4 NOTEs 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -290563,9 +291334,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.8 +79: Time: 0.014 0.014 99.6 79: (ns/day) (hour/ns) -79: Performance: 102.955 0.233 +79: Performance: 104.245 0.230 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: @@ -290579,9 +291350,6 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -290589,15 +291357,6 @@ 79: determining the Verlet buffer size 79: 79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: COM removal frequency is set to (1). 79: Other settings require a global communication frequency of 100. @@ -290607,13 +291366,25 @@ 79: 79: 79: There were 4 NOTEs -79: This run will generate roughly 0 Mb of data 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' +79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data 79: 79: NOTE: Thread affinity was not set. 79: starting mdrun 'Argon' @@ -290622,18 +291393,18 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.010 0.010 99.7 +79: Time: 0.010 0.010 99.6 79: (ns/day) (hour/ns) -79: Performance: 142.044 0.169 +79: Performance: 140.717 0.171 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -79: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (88 ms) -79: [----------] 1 test from BasicPropagators/PeriodicActionsTest (88 ms total) +79: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (151 ms) +79: [----------] 1 test from BasicPropagators/PeriodicActionsTest (151 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 1 test from 1 test suite ran. (117 ms total) +79: [==========] 1 test from 1 test suite ran. (181 ms total) 79: [ PASSED ] 1 test. -79/91 Test #79: MdrunCoordinationBasicTests1Rank ............. Passed 0.47 sec +79/91 Test #79: MdrunCoordinationBasicTests1Rank ............. Passed 0.63 sec test 80 Start 80: MdrunCoordinationBasicTests2Ranks @@ -290644,6 +291415,7 @@ 80: [----------] Global test environment set-up. 80: [----------] 1 test from BasicPropagators/PeriodicActionsTest 80: [ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 +80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290654,7 +291426,6 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (1) 80: -80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -290693,19 +291464,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.4%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.2%. -80: +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 5.5%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.6%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: +80: NOTE: 54 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.014 199.2 +80: Time: 0.046 0.023 199.3 80: (ns/day) (hour/ns) -80: Performance: 102.477 0.234 +80: Performance: 63.690 0.377 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290756,23 +291528,27 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.2%. -80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: Average load imbalance: 0.9%. +80: The balanceable part of the MD step is 1%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.0%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 32 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: +80: NOTE: 42 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.016 0.008 198.7 +80: Time: 0.089 0.044 199.7 80: (ns/day) (hour/ns) -80: Performance: 182.309 0.132 +80: Performance: 33.090 0.725 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -290834,24 +291610,24 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.8%. -80: The balanceable part of the MD step is 45%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 8.7%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.9%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: 80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.015 0.008 199.0 +80: Time: 0.022 0.011 198.9 80: (ns/day) (hour/ns) -80: Performance: 194.080 0.124 +80: Performance: 135.679 0.177 +80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 80: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -290862,15 +291638,16 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: NVE simulation: will use the initial temperature of 68.810 K for 80: determining the Verlet buffer size 80: +80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: @@ -290880,6 +291657,8 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: +80: This run will generate roughly 0 Mb of data +80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: COM removal frequency is set to (1). 80: Other settings require a global communication frequency of 100. @@ -290889,8 +291668,6 @@ 80: 80: 80: There were 4 NOTEs -80: -80: This run will generate roughly 0 Mb of data 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used @@ -290910,18 +291687,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.6%. +80: Average load imbalance: 3.7%. 80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: 80: 80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.022 0.011 199.3 +80: Time: 0.020 0.010 199.1 80: (ns/day) (hour/ns) -80: Performance: 130.950 0.183 +80: Performance: 143.045 0.168 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -290955,6 +291732,8 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: +80: This run will generate roughly 0 Mb of data +80: 80: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: COM removal frequency is set to (1). 80: Other settings require a global communication frequency of 100. @@ -290964,8 +291743,6 @@ 80: 80: 80: There were 4 NOTEs -80: -80: This run will generate roughly 0 Mb of data 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used @@ -290984,21 +291761,25 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.9%. -80: The balanceable part of the MD step is 36%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 95.1%. +80: The balanceable part of the MD step is 13%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 12.3%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: +80: NOTE: 12.3 % of the available CPU time was lost due to load imbalance +80: in the domain decomposition. +80: You can consider manually changing the decomposition (option -dd); +80: e.g. by using fewer domains along the box dimension in which there is +80: considerable inhomogeneity in the simulated system. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.022 0.011 199.0 +80: Time: 0.088 0.044 199.7 80: (ns/day) (hour/ns) -80: Performance: 135.291 0.177 -80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +80: Performance: 33.527 0.716 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: @@ -291041,6 +291822,8 @@ 80: 80: 80: There were 4 NOTEs +80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used @@ -291060,29 +291843,29 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Average load imbalance: 2.8%. +80: The balanceable part of the MD step is 40%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 68 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.023 0.012 199.0 +80: Time: 0.055 0.039 139.1 80: (ns/day) (hour/ns) -80: Performance: 124.541 0.193 +80: Performance: 37.333 0.643 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (86 ms) -80: [----------] 1 test from BasicPropagators/PeriodicActionsTest (87 ms total) +80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +80: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (437 ms) +80: [----------] 1 test from BasicPropagators/PeriodicActionsTest (437 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 1 test from 1 test suite ran. (120 ms total) +80: [==========] 1 test from 1 test suite ran. (538 ms total) 80: [ PASSED ] 1 test. -80/91 Test #80: MdrunCoordinationBasicTests2Ranks ............ Passed 0.47 sec +80/91 Test #80: MdrunCoordinationBasicTests2Ranks ............ Passed 1.00 sec test 81 Start 81: MdrunCoordinationCouplingTests1Rank @@ -291138,9 +291921,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.7 +81: Time: 0.023 0.023 99.8 81: (ns/day) (hour/ns) -81: Performance: 107.346 0.224 +81: Performance: 63.154 0.380 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291186,9 +291969,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.6 +81: Time: 0.011 0.011 99.7 81: (ns/day) (hour/ns) -81: Performance: 190.247 0.126 +81: Performance: 134.876 0.178 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -291244,9 +292027,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.7 +81: Time: 0.010 0.010 99.6 81: (ns/day) (hour/ns) -81: Performance: 189.767 0.126 +81: Performance: 141.402 0.170 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -291278,6 +292061,8 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 100. @@ -291287,8 +292072,6 @@ 81: 81: 81: There were 4 NOTEs -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -291303,9 +292086,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.6 +81: Time: 0.014 0.014 99.7 81: (ns/day) (hour/ns) -81: Performance: 128.845 0.186 +81: Performance: 107.691 0.223 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: @@ -291362,9 +292145,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.5 +81: Time: 0.015 0.015 99.7 81: (ns/day) (hour/ns) -81: Performance: 132.435 0.181 +81: Performance: 95.864 0.250 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: @@ -291421,12 +292204,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.5 +81: Time: 0.015 0.015 99.7 81: (ns/day) (hour/ns) -81: Performance: 132.003 0.182 +81: Performance: 95.105 0.252 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (84 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (141 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -291462,11 +292245,11 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -291481,9 +292264,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.7 +81: Time: 0.015 0.015 99.8 81: (ns/day) (hour/ns) -81: Performance: 123.513 0.194 +81: Performance: 95.684 0.251 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291537,9 +292320,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.8 +81: Time: 0.007 0.007 99.4 81: (ns/day) (hour/ns) -81: Performance: 93.427 0.257 +81: Performance: 196.535 0.122 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -291576,11 +292359,11 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -291595,9 +292378,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.8 +81: Time: 0.007 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 82.361 0.291 +81: Performance: 196.385 0.122 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -291654,9 +292437,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.028 0.028 99.9 +81: Time: 0.015 0.015 99.7 81: (ns/day) (hour/ns) -81: Performance: 52.900 0.454 +81: Performance: 98.323 0.244 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: @@ -291713,9 +292496,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.027 0.027 99.9 +81: Time: 0.010 0.010 99.6 81: (ns/day) (hour/ns) -81: Performance: 53.440 0.449 +81: Performance: 146.810 0.163 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: @@ -291772,12 +292555,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.026 0.026 99.9 +81: Time: 0.011 0.011 99.6 81: (ns/day) (hour/ns) -81: Performance: 56.807 0.422 +81: Performance: 132.324 0.181 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (150 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (137 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -291807,8 +292590,8 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs 81: +81: There were 3 NOTEs 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -291824,9 +292607,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.8 +81: Time: 0.014 0.014 99.7 81: (ns/day) (hour/ns) -81: Performance: 97.086 0.247 +81: Performance: 103.834 0.231 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291853,11 +292636,11 @@ 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: +81: +81: There were 3 NOTEs 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -291872,9 +292655,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.8 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 97.052 0.247 +81: Performance: 182.487 0.132 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -291897,8 +292680,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -291907,6 +292688,8 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 3 NOTEs +81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -291922,9 +292705,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.020 0.020 99.7 +81: Time: 0.006 0.006 99.6 81: (ns/day) (hour/ns) -81: Performance: 73.366 0.327 +81: Performance: 228.899 0.105 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -291956,9 +292739,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs +81: +81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -291973,9 +292756,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.100 0.100 100.0 +81: Time: 0.009 0.009 99.7 81: (ns/day) (hour/ns) -81: Performance: 14.752 1.627 +81: Performance: 159.982 0.150 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: @@ -291992,12 +292775,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -292007,9 +292784,15 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: +81: +81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -292024,9 +292807,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.027 0.027 99.8 +81: Time: 0.017 0.017 99.8 81: (ns/day) (hour/ns) -81: Performance: 53.692 0.447 +81: Performance: 84.507 0.284 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: @@ -292050,8 +292833,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292060,6 +292841,8 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 3 NOTEs +81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -292075,12 +292858,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.026 0.026 99.8 +81: Time: 0.023 0.023 99.8 81: (ns/day) (hour/ns) -81: Performance: 56.124 0.428 +81: Performance: 64.629 0.371 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (227 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (126 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -292095,6 +292878,12 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -292104,15 +292893,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: -81: 81: There were 3 NOTEs +81: +81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -292127,9 +292910,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.7 +81: Time: 0.016 0.016 99.8 81: (ns/day) (hour/ns) -81: Performance: 98.803 0.243 +81: Performance: 92.132 0.260 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292158,9 +292941,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data 81: 81: There were 3 NOTEs +81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -292175,12 +292958,15 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.7 +81: Time: 0.013 0.013 99.7 81: (ns/day) (hour/ns) -81: Performance: 93.565 0.257 +81: Performance: 114.458 0.210 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 81: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -292190,9 +292976,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -292208,9 +292991,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs +81: +81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -292225,9 +293008,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.017 0.017 99.7 +81: Time: 0.015 0.015 99.8 81: (ns/day) (hour/ns) -81: Performance: 84.253 0.285 +81: Performance: 97.011 0.247 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -292276,9 +293059,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.9 +81: Time: 0.024 0.024 99.8 81: (ns/day) (hour/ns) -81: Performance: 61.731 0.389 +81: Performance: 61.252 0.392 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: @@ -292293,8 +293076,6 @@ 81: setting nstcomm equal to nstcalcenergy for less overhead 81: 81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -292302,6 +293083,10 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292311,8 +293096,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -292327,9 +293110,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.025 0.025 99.9 +81: Time: 0.023 0.024 99.8 81: (ns/day) (hour/ns) -81: Performance: 57.972 0.414 +81: Performance: 62.474 0.384 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: @@ -292343,9 +293126,6 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -292353,6 +293133,11 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292362,8 +293147,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -292378,12 +293161,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.9 +81: Time: 0.021 0.021 99.8 81: (ns/day) (hour/ns) -81: Performance: 61.673 0.389 +81: Performance: 70.632 0.340 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (170 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (169 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -292426,9 +293209,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.7 +81: Time: 0.019 0.019 99.8 81: (ns/day) (hour/ns) -81: Performance: 99.684 0.241 +81: Performance: 77.821 0.308 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292442,9 +293225,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -292455,6 +293235,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -292470,9 +293253,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.8 +81: Time: 0.018 0.018 99.7 81: (ns/day) (hour/ns) -81: Performance: 97.977 0.245 +81: Performance: 81.310 0.295 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -292485,18 +293268,8 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -292506,9 +293279,6 @@ 81: 81: 81: There were 3 NOTEs -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -292518,15 +293288,28 @@ 81: 81: 81: NOTE: Thread affinity was not set. +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.019 0.019 99.9 +81: Time: 0.011 0.011 99.7 81: (ns/day) (hour/ns) -81: Performance: 78.685 0.305 +81: Performance: 128.856 0.186 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -292543,10 +293326,17 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: COM removal frequency is set to (5). @@ -292557,13 +293347,6 @@ 81: 81: 81: There were 3 NOTEs -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -292579,9 +293362,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.027 0.027 99.9 +81: Time: 0.014 0.014 99.7 81: (ns/day) (hour/ns) -81: Performance: 53.689 0.447 +81: Performance: 105.916 0.227 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: @@ -292634,9 +293417,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.027 0.027 99.8 +81: Time: 0.010 0.010 99.7 81: (ns/day) (hour/ns) -81: Performance: 54.321 0.442 +81: Performance: 150.788 0.159 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: @@ -292689,12 +293472,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.027 0.027 99.8 +81: Time: 0.023 0.023 99.8 81: (ns/day) (hour/ns) -81: Performance: 55.263 0.434 +81: Performance: 62.819 0.382 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (154 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (153 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -292717,6 +293500,10 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292725,10 +293512,6 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -292745,9 +293528,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.8 +81: Time: 0.016 0.016 99.7 81: (ns/day) (hour/ns) -81: Performance: 98.499 0.244 +81: Performance: 94.375 0.254 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292767,7 +293550,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -292778,6 +293560,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: @@ -292797,9 +293580,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.7 +81: Time: 0.012 0.012 99.7 81: (ns/day) (hour/ns) -81: Performance: 102.137 0.235 +81: Performance: 117.906 0.204 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -292821,8 +293604,8 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292851,9 +293634,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.8 +81: Time: 0.014 0.014 99.7 81: (ns/day) (hour/ns) -81: Performance: 82.828 0.290 +81: Performance: 103.072 0.233 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -292876,8 +293659,8 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292886,11 +293669,11 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -292906,9 +293689,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.8 +81: Time: 0.023 0.023 99.8 81: (ns/day) (hour/ns) -81: Performance: 61.578 0.390 +81: Performance: 64.361 0.373 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: @@ -292931,12 +293714,8 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292946,6 +293725,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -292961,9 +293744,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.8 +81: Time: 0.024 0.024 99.7 81: (ns/day) (hour/ns) -81: Performance: 61.738 0.389 +81: Performance: 61.538 0.390 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: @@ -293016,9 +293799,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.023 0.023 99.8 +81: Time: 0.024 0.024 99.8 81: (ns/day) (hour/ns) -81: Performance: 64.427 0.373 +81: Performance: 60.632 0.396 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (173 ms) @@ -293036,7 +293819,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293046,9 +293828,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -293064,9 +293847,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.7 +81: Time: 0.016 0.016 99.7 81: (ns/day) (hour/ns) -81: Performance: 97.666 0.246 +81: Performance: 93.943 0.255 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293082,16 +293865,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -293105,12 +293878,22 @@ 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.8 +81: Time: 0.011 0.011 99.7 81: (ns/day) (hour/ns) -81: Performance: 98.492 0.244 +81: Performance: 134.256 0.179 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -293128,6 +293911,8 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -293137,8 +293922,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -293154,9 +293937,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.8 +81: Time: 0.015 0.015 99.8 81: (ns/day) (hour/ns) -81: Performance: 82.037 0.293 +81: Performance: 100.573 0.239 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -293201,9 +293984,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.025 99.8 +81: Time: 0.024 0.024 99.8 81: (ns/day) (hour/ns) -81: Performance: 59.923 0.401 +81: Performance: 61.095 0.393 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: @@ -293230,9 +294013,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -293250,7 +294033,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.023 0.023 99.8 81: (ns/day) (hour/ns) -81: Performance: 64.398 0.373 +81: Performance: 62.863 0.382 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: @@ -293267,7 +294050,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293277,9 +294059,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -293295,12 +294078,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.8 +81: Time: 0.023 0.024 99.8 81: (ns/day) (hour/ns) -81: Performance: 62.229 0.386 +81: Performance: 62.491 0.384 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (173 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (174 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -293325,9 +294108,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -293345,7 +294128,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.015 0.015 99.8 81: (ns/day) (hour/ns) -81: Performance: 96.345 0.249 +81: Performance: 98.010 0.245 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293369,9 +294152,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -293387,9 +294170,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.7 +81: Time: 0.007 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 93.330 0.257 +81: Performance: 197.861 0.121 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -293433,9 +294216,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.8 +81: Time: 0.017 0.017 99.8 81: (ns/day) (hour/ns) -81: Performance: 83.726 0.287 +81: Performance: 88.437 0.271 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -293452,7 +294235,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293463,6 +294245,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -293480,9 +294263,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.9 +81: Time: 0.021 0.021 99.8 81: (ns/day) (hour/ns) -81: Performance: 61.639 0.389 +81: Performance: 70.045 0.343 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: @@ -293499,12 +294282,9 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: -81: There were 2 NOTEs -81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -293512,6 +294292,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -293527,9 +294310,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.023 0.023 99.9 +81: Time: 0.021 0.021 99.8 81: (ns/day) (hour/ns) -81: Performance: 63.292 0.379 +81: Performance: 70.663 0.340 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: @@ -293546,8 +294329,8 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -293556,9 +294339,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -293574,12 +294357,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.8 +81: Time: 0.024 0.024 99.9 81: (ns/day) (hour/ns) -81: Performance: 60.511 0.397 +81: Performance: 61.132 0.393 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (173 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (174 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -293601,6 +294384,8 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 3 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -293610,8 +294395,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -293627,9 +294410,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.6 +81: Time: 0.018 0.018 99.8 81: (ns/day) (hour/ns) -81: Performance: 103.155 0.233 +81: Performance: 82.236 0.292 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293648,7 +294431,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293658,9 +294440,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -293676,9 +294459,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.6 +81: Time: 0.012 0.012 99.8 81: (ns/day) (hour/ns) -81: Performance: 100.906 0.238 +81: Performance: 121.571 0.197 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -293699,7 +294482,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293710,6 +294492,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: COM removal frequency is set to (5). @@ -293735,9 +294518,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.017 0.017 99.7 +81: Time: 0.013 0.013 99.8 81: (ns/day) (hour/ns) -81: Performance: 84.741 0.283 +81: Performance: 112.070 0.214 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -293759,7 +294542,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293770,6 +294552,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: COM removal frequency is set to (5). @@ -293795,9 +294578,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.023 0.023 99.8 +81: Time: 0.019 0.019 99.8 81: (ns/day) (hour/ns) -81: Performance: 62.878 0.382 +81: Performance: 76.702 0.313 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: @@ -293819,7 +294602,17 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: 81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: COM removal frequency is set to (5). @@ -293830,16 +294623,6 @@ 81: 81: 81: There were 4 NOTEs -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -293857,7 +294640,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.023 0.023 99.8 81: (ns/day) (hour/ns) -81: Performance: 62.692 0.383 +81: Performance: 63.229 0.380 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: @@ -293876,19 +294659,8 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -293898,6 +294670,17 @@ 81: 81: 81: There were 4 NOTEs +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -293915,12 +294698,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.023 0.023 99.8 +81: Time: 0.018 0.018 99.8 81: (ns/day) (hour/ns) -81: Performance: 63.088 0.380 +81: Performance: 79.500 0.302 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (174 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (173 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -293976,9 +294759,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.6 +81: Time: 0.012 0.012 99.8 81: (ns/day) (hour/ns) -81: Performance: 105.103 0.228 +81: Performance: 125.865 0.191 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294003,7 +294786,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294013,11 +294795,12 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -294033,9 +294816,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.7 +81: Time: 0.007 0.007 99.7 81: (ns/day) (hour/ns) -81: Performance: 104.456 0.230 +81: Performance: 207.805 0.115 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -294062,7 +294845,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294073,6 +294855,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 3 NOTEs 81: @@ -294092,9 +294875,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.8 +81: Time: 0.017 0.017 99.8 81: (ns/day) (hour/ns) -81: Performance: 83.382 0.288 +81: Performance: 86.420 0.278 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -294122,7 +294905,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294133,6 +294915,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 3 NOTEs 81: @@ -294152,9 +294935,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.154 0.154 100.0 +81: Time: 0.017 0.017 99.8 81: (ns/day) (hour/ns) -81: Performance: 9.531 2.518 +81: Performance: 87.098 0.276 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: @@ -294184,6 +294967,10 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294193,10 +294980,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -294212,9 +294995,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.8 +81: Time: 0.020 0.020 99.8 81: (ns/day) (hour/ns) -81: Performance: 60.501 0.397 +81: Performance: 73.818 0.325 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: @@ -294242,7 +295025,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294252,11 +295034,12 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -294272,12 +295055,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.8 +81: Time: 0.017 0.017 99.8 81: (ns/day) (hour/ns) -81: Performance: 61.935 0.388 +81: Performance: 84.151 0.285 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (303 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (172 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -294297,7 +295080,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294308,6 +295090,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -294325,9 +295108,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.8 +81: Time: 0.014 0.014 99.8 81: (ns/day) (hour/ns) -81: Performance: 93.405 0.257 +81: Performance: 102.788 0.233 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294346,9 +295129,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 3 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294359,6 +295139,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -294374,9 +295157,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.8 +81: Time: 0.017 0.017 99.8 81: (ns/day) (hour/ns) -81: Performance: 102.144 0.235 +81: Performance: 88.427 0.271 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -294399,6 +295182,8 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 3 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294408,8 +295193,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -294425,9 +295208,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.076 0.076 99.9 +81: Time: 0.013 0.013 99.8 81: (ns/day) (hour/ns) -81: Performance: 19.300 1.243 +81: Performance: 110.538 0.217 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -294451,6 +295234,8 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 3 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294460,8 +295245,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -294477,9 +295260,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.8 +81: Time: 0.020 0.020 99.4 81: (ns/day) (hour/ns) -81: Performance: 62.360 0.385 +81: Performance: 74.049 0.324 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: @@ -294501,7 +295284,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294512,6 +295294,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -294529,9 +295312,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.8 +81: Time: 0.021 0.021 99.8 81: (ns/day) (hour/ns) -81: Performance: 60.894 0.394 +81: Performance: 68.807 0.349 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: @@ -294553,7 +295336,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294564,6 +295346,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -294581,12 +295364,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.8 +81: Time: 0.020 0.020 99.8 81: (ns/day) (hour/ns) -81: Performance: 60.260 0.398 +81: Performance: 74.892 0.320 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (230 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (173 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -294606,9 +295389,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 3 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294619,6 +295399,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -294634,9 +295417,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.6 +81: Time: 0.015 0.015 99.8 81: (ns/day) (hour/ns) -81: Performance: 96.546 0.249 +81: Performance: 96.690 0.248 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294655,9 +295438,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 3 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294668,6 +295448,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -294685,7 +295468,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.015 0.015 99.8 81: (ns/day) (hour/ns) -81: Performance: 100.488 0.239 +81: Performance: 96.644 0.248 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -294708,6 +295491,8 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 3 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294716,8 +295501,6 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -294734,9 +295517,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.8 +81: Time: 0.015 0.015 99.8 81: (ns/day) (hour/ns) -81: Performance: 82.954 0.289 +81: Performance: 95.227 0.252 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -294760,6 +295543,8 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 3 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294768,8 +295553,6 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -294786,9 +295569,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.8 +81: Time: 0.017 0.017 99.8 81: (ns/day) (hour/ns) -81: Performance: 61.527 0.390 +81: Performance: 87.216 0.275 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: @@ -294807,10 +295590,12 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 3 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294821,8 +295606,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -294838,9 +295621,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.023 0.023 99.8 +81: Time: 0.019 0.019 99.8 81: (ns/day) (hour/ns) -81: Performance: 62.756 0.382 +81: Performance: 75.689 0.317 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: @@ -294862,9 +295645,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 3 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294875,6 +295655,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -294890,12 +295673,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.8 +81: Time: 0.021 0.021 99.8 81: (ns/day) (hour/ns) -81: Performance: 60.037 0.400 +81: Performance: 70.110 0.342 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (174 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (173 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -294910,7 +295693,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294921,6 +295703,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -294938,9 +295721,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.7 +81: Time: 0.019 0.019 99.9 81: (ns/day) (hour/ns) -81: Performance: 96.063 0.250 +81: Performance: 77.938 0.308 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294956,6 +295739,8 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294965,8 +295750,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -294984,7 +295767,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.013 0.013 99.7 81: (ns/day) (hour/ns) -81: Performance: 116.935 0.205 +81: Performance: 111.244 0.216 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -295036,9 +295819,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.8 +81: Time: 0.010 0.010 99.8 81: (ns/day) (hour/ns) -81: Performance: 80.010 0.300 +81: Performance: 144.016 0.167 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -295057,16 +295840,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 100. @@ -295076,6 +295849,16 @@ 81: 81: 81: There were 3 NOTEs +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -295091,9 +295874,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.026 0.026 99.8 +81: Time: 0.023 0.023 99.8 81: (ns/day) (hour/ns) -81: Performance: 55.857 0.430 +81: Performance: 63.144 0.380 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: @@ -295146,9 +295929,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.025 0.025 99.8 +81: Time: 0.020 0.021 99.8 81: (ns/day) (hour/ns) -81: Performance: 57.968 0.414 +81: Performance: 71.554 0.335 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: @@ -295165,7 +295948,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295176,6 +295958,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: COM removal frequency is set to (5). @@ -295201,13 +295984,26 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.030 0.030 99.9 +81: Time: 0.040 0.040 99.9 81: (ns/day) (hour/ns) -81: Performance: 49.336 0.486 +81: Performance: 36.627 0.655 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (154 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (168 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295224,21 +296020,8 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING @@ -295257,9 +296040,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.8 +81: Time: 0.020 0.020 99.8 81: (ns/day) (hour/ns) -81: Performance: 97.156 0.247 +81: Performance: 74.579 0.322 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295279,7 +296062,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295290,6 +296072,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: @@ -295309,9 +296092,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.8 +81: Time: 0.010 0.010 99.8 81: (ns/day) (hour/ns) -81: Performance: 101.369 0.237 +81: Performance: 140.077 0.171 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -295333,7 +296116,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295344,6 +296126,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: @@ -295363,9 +296146,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.8 +81: Time: 0.017 0.017 99.9 81: (ns/day) (hour/ns) -81: Performance: 83.049 0.289 +81: Performance: 84.802 0.283 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -295398,11 +296181,11 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data 81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -295418,9 +296201,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.8 +81: Time: 0.027 0.027 99.9 81: (ns/day) (hour/ns) -81: Performance: 60.341 0.398 +81: Performance: 53.547 0.448 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 81: @@ -295453,11 +296236,11 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -295473,9 +296256,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.9 +81: Time: 0.021 0.021 99.9 81: (ns/day) (hour/ns) -81: Performance: 61.679 0.389 +81: Performance: 70.889 0.339 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 81: @@ -295508,10 +296291,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING +81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -295528,12 +296311,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.025 0.025 99.8 +81: Time: 0.028 0.028 99.7 81: (ns/day) (hour/ns) -81: Performance: 59.471 0.404 +81: Performance: 52.445 0.458 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (174 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (173 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -295550,6 +296333,8 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -295559,8 +296344,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -295576,9 +296359,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.8 +81: Time: 0.017 0.017 99.8 81: (ns/day) (hour/ns) -81: Performance: 97.515 0.246 +81: Performance: 86.954 0.276 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295594,6 +296377,8 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -295603,8 +296388,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -295620,9 +296403,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.8 +81: Time: 0.016 0.016 99.7 81: (ns/day) (hour/ns) -81: Performance: 106.129 0.226 +81: Performance: 92.471 0.260 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -295635,10 +296418,14 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295649,10 +296436,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -295666,9 +296449,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.017 0.017 99.9 +81: Time: 0.013 0.013 99.7 81: (ns/day) (hour/ns) -81: Performance: 84.230 0.285 +81: Performance: 109.703 0.219 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -295682,10 +296465,12 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295696,8 +296481,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -295713,9 +296496,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.8 +81: Time: 0.017 0.017 99.8 81: (ns/day) (hour/ns) -81: Performance: 61.023 0.393 +81: Performance: 88.152 0.272 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 81: @@ -295729,10 +296512,12 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295743,8 +296528,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -295760,9 +296543,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.9 +81: Time: 0.020 0.020 99.8 81: (ns/day) (hour/ns) -81: Performance: 62.375 0.385 +81: Performance: 73.809 0.325 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 81: @@ -295807,9 +296590,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.023 0.024 99.8 +81: Time: 0.017 0.017 99.8 81: (ns/day) (hour/ns) -81: Performance: 62.361 0.385 +81: Performance: 86.660 0.277 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (174 ms) @@ -295837,9 +296620,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data 81: 81: There were 2 NOTEs -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -295855,9 +296638,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.8 +81: Time: 0.021 0.021 99.8 81: (ns/day) (hour/ns) -81: Performance: 100.593 0.239 +81: Performance: 70.878 0.339 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295875,14 +296658,14 @@ 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: +81: There were 2 NOTEs +81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -295899,9 +296682,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.8 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 91.494 0.262 +81: Performance: 178.078 0.135 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -295917,7 +296700,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295927,9 +296709,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -295945,9 +296728,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.9 +81: Time: 0.014 0.014 99.7 81: (ns/day) (hour/ns) -81: Performance: 83.580 0.287 +81: Performance: 101.749 0.236 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -295964,7 +296747,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295975,6 +296757,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -295992,9 +296775,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.8 +81: Time: 0.020 0.020 99.8 81: (ns/day) (hour/ns) -81: Performance: 62.105 0.386 +81: Performance: 73.788 0.325 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 81: @@ -296011,7 +296794,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296022,6 +296804,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -296039,9 +296822,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.023 0.023 99.9 +81: Time: 0.017 0.017 99.8 81: (ns/day) (hour/ns) -81: Performance: 62.616 0.383 +81: Performance: 84.388 0.284 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 81: @@ -296055,10 +296838,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296086,13 +296869,14 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.8 +81: Time: 0.021 0.021 99.8 81: (ns/day) (hour/ns) -81: Performance: 61.466 0.390 +81: Performance: 69.879 0.343 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (173 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 +81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296103,15 +296887,8 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -296121,9 +296898,15 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: +81: +81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -296138,9 +296921,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.016 99.8 +81: Time: 0.016 0.016 99.9 81: (ns/day) (hour/ns) -81: Performance: 94.592 0.254 +81: Performance: 94.180 0.255 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296151,9 +296934,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -296161,17 +296941,7 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: 81: There were 3 NOTEs -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -296182,13 +296952,26 @@ 81: NOTE: Thread affinity was not set. 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.8 +81: Time: 0.008 0.008 99.8 81: (ns/day) (hour/ns) -81: Performance: 96.886 0.248 +81: Performance: 176.764 0.136 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -296204,12 +296987,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -296220,6 +296997,12 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: COM removal frequency is set to (5). @@ -296244,9 +297027,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.8 +81: Time: 0.008 0.008 99.8 81: (ns/day) (hour/ns) -81: Performance: 79.501 0.302 +81: Performance: 176.415 0.136 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -296260,9 +297043,6 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -296270,16 +297050,6 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 100. @@ -296289,6 +297059,19 @@ 81: 81: 81: There were 4 NOTEs +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -296303,9 +297086,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.029 99.9 +81: Time: 0.027 0.027 99.9 81: (ns/day) (hour/ns) -81: Performance: 50.653 0.474 +81: Performance: 54.188 0.443 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 81: @@ -296319,9 +297102,6 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -296329,14 +297109,6 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 100. @@ -296346,6 +297118,17 @@ 81: 81: 81: There were 4 NOTEs +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -296362,9 +297145,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.029 99.9 +81: Time: 0.027 0.027 99.9 81: (ns/day) (hour/ns) -81: Performance: 50.186 0.478 +81: Performance: 53.488 0.449 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 81: @@ -296378,9 +297161,6 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -296388,14 +297168,6 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 100. @@ -296405,6 +297177,17 @@ 81: 81: 81: There were 4 NOTEs +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -296421,12 +297204,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.030 0.030 99.9 +81: Time: 0.023 0.023 99.8 81: (ns/day) (hour/ns) -81: Performance: 49.650 0.483 +81: Performance: 63.130 0.380 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (191 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (192 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -296447,12 +297230,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -296462,11 +297239,17 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: +81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -296481,9 +297264,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.022 0.022 99.8 +81: Time: 0.026 0.026 99.9 81: (ns/day) (hour/ns) -81: Performance: 67.838 0.354 +81: Performance: 57.332 0.419 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296503,12 +297286,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -296519,6 +297296,12 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: There were 3 NOTEs 81: @@ -296537,9 +297320,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.021 0.021 99.7 +81: Time: 0.017 0.017 99.8 81: (ns/day) (hour/ns) -81: Performance: 69.745 0.344 +81: Performance: 88.005 0.273 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -296595,9 +297378,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.8 +81: Time: 0.024 0.024 99.9 81: (ns/day) (hour/ns) -81: Performance: 60.805 0.395 +81: Performance: 59.964 0.400 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -296620,12 +297403,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -296635,11 +297412,17 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: +81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -296654,9 +297437,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.033 0.033 99.9 +81: Time: 0.032 0.032 99.8 81: (ns/day) (hour/ns) -81: Performance: 44.752 0.536 +81: Performance: 45.837 0.524 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 81: @@ -296679,12 +297462,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -296695,6 +297472,12 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: There were 3 NOTEs 81: @@ -296713,9 +297496,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.032 0.032 99.9 +81: Time: 0.031 0.031 99.8 81: (ns/day) (hour/ns) -81: Performance: 46.152 0.520 +81: Performance: 46.726 0.514 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 81: @@ -296738,12 +297521,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -296754,6 +297531,12 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: There were 3 NOTEs 81: @@ -296772,13 +297555,16 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.033 0.033 99.9 +81: Time: 0.031 0.031 99.9 81: (ns/day) (hour/ns) -81: Performance: 44.333 0.541 +81: Performance: 47.450 0.506 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (190 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296789,9 +297575,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -296805,11 +297588,11 @@ 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: +81: There were 3 NOTEs +81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -296824,9 +297607,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.021 0.021 99.8 +81: Time: 0.019 0.019 99.8 81: (ns/day) (hour/ns) -81: Performance: 69.802 0.344 +81: Performance: 75.474 0.318 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296855,9 +297638,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -296872,9 +297655,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.021 0.022 99.8 +81: Time: 0.016 0.016 99.6 81: (ns/day) (hour/ns) -81: Performance: 68.237 0.352 +81: Performance: 93.108 0.258 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -296890,12 +297673,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -296905,9 +297682,15 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: +81: +81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -296922,9 +297705,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.8 +81: Time: 0.015 0.015 99.8 81: (ns/day) (hour/ns) -81: Performance: 61.854 0.388 +81: Performance: 98.789 0.243 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -296941,13 +297724,13 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 81: NVE simulation: will use the initial temperature of 68.810 K for 81: determining the Verlet buffer size 81: -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -296957,8 +297740,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: There were 3 NOTEs -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -296970,12 +297751,14 @@ 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. 81: +81: This run will generate roughly 0 Mb of data +81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.033 0.033 99.9 +81: Time: 0.032 0.032 99.9 81: (ns/day) (hour/ns) -81: Performance: 44.222 0.543 +81: Performance: 45.318 0.530 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 81: @@ -296989,9 +297772,6 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -296999,6 +297779,13 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297007,11 +297794,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: Using 1 OpenMP thread @@ -297024,9 +297807,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.032 0.032 99.9 +81: Time: 0.028 0.028 99.9 81: (ns/day) (hour/ns) -81: Performance: 45.879 0.523 +81: Performance: 52.523 0.457 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 81: @@ -297040,9 +297823,6 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -297050,16 +297830,6 @@ 81: determining the Verlet buffer size 81: 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -297071,16 +297841,29 @@ 81: NOTE: Thread affinity was not set. 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.032 0.032 99.9 +81: Time: 0.033 0.033 99.9 81: (ns/day) (hour/ns) -81: Performance: 45.217 0.531 +81: Performance: 44.196 0.543 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (190 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (189 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -297095,7 +297878,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297103,11 +297885,12 @@ 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs +81: +81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -297123,9 +297906,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.020 0.020 99.8 +81: Time: 0.019 0.019 99.8 81: (ns/day) (hour/ns) -81: Performance: 74.381 0.323 +81: Performance: 77.604 0.309 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -297167,9 +297950,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.8 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 97.452 0.246 +81: Performance: 180.854 0.133 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -297221,9 +298004,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.017 0.017 99.8 +81: Time: 0.018 0.018 99.8 81: (ns/day) (hour/ns) -81: Performance: 88.649 0.271 +81: Performance: 81.314 0.295 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -297240,9 +298023,9 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: @@ -297278,7 +298061,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.029 0.029 99.9 81: (ns/day) (hour/ns) -81: Performance: 50.562 0.475 +81: Performance: 49.840 0.482 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 81: @@ -297305,6 +298088,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: COM removal frequency is set to (5). @@ -297315,7 +298099,6 @@ 81: 81: 81: There were 3 NOTEs -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -297331,9 +298114,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.029 99.8 +81: Time: 0.031 0.031 99.9 81: (ns/day) (hour/ns) -81: Performance: 51.142 0.469 +81: Performance: 47.262 0.508 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 81: @@ -297350,8 +298133,8 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297360,6 +298143,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: COM removal frequency is set to (5). @@ -297370,7 +298154,6 @@ 81: 81: 81: There were 3 NOTEs -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -297386,13 +298169,26 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.029 99.9 +81: Time: 0.027 0.027 99.9 81: (ns/day) (hour/ns) -81: Performance: 50.578 0.475 +81: Performance: 53.565 0.448 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (197 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -297409,24 +298205,11 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -297444,7 +298227,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.021 0.021 99.8 81: (ns/day) (hour/ns) -81: Performance: 71.336 0.336 +81: Performance: 69.107 0.347 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -297474,11 +298257,11 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -297494,9 +298277,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.021 0.021 99.8 +81: Time: 0.011 0.011 99.8 81: (ns/day) (hour/ns) -81: Performance: 71.134 0.337 +81: Performance: 134.991 0.178 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -297518,7 +298301,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297528,11 +298310,12 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -297548,9 +298331,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.8 +81: Time: 0.011 0.011 99.8 81: (ns/day) (hour/ns) -81: Performance: 61.554 0.390 +81: Performance: 132.880 0.181 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -297570,10 +298353,14 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297583,10 +298370,6 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -297603,9 +298386,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.030 0.030 99.8 +81: Time: 0.027 0.027 99.9 81: (ns/day) (hour/ns) -81: Performance: 48.701 0.493 +81: Performance: 54.568 0.440 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 81: @@ -297625,10 +298408,14 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297638,10 +298425,6 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -297658,9 +298441,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.030 0.030 99.8 +81: Time: 0.023 0.023 99.8 81: (ns/day) (hour/ns) -81: Performance: 48.265 0.497 +81: Performance: 64.379 0.373 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 81: @@ -297680,10 +298463,14 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297693,10 +298480,6 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -297713,12 +298496,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.030 0.030 99.9 +81: Time: 0.025 0.025 99.7 81: (ns/day) (hour/ns) -81: Performance: 48.519 0.495 +81: Performance: 57.877 0.415 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (210 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (206 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -297733,7 +298516,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297744,6 +298526,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -297761,9 +298544,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.022 0.022 99.8 +81: Time: 0.026 0.026 99.6 81: (ns/day) (hour/ns) -81: Performance: 66.561 0.361 +81: Performance: 56.688 0.423 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -297777,7 +298560,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297788,6 +298570,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -297807,7 +298590,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.020 0.020 99.8 81: (ns/day) (hour/ns) -81: Performance: 75.012 0.320 +81: Performance: 75.146 0.319 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -297833,9 +298616,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs +81: +81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -297851,9 +298634,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.025 0.025 99.8 +81: Time: 0.014 0.014 99.4 81: (ns/day) (hour/ns) -81: Performance: 59.359 0.404 +81: Performance: 104.498 0.230 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -297867,21 +298650,8 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -297894,13 +298664,26 @@ 81: NOTE: Thread affinity was not set. 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.030 0.030 99.8 +81: Time: 0.023 0.023 99.8 81: (ns/day) (hour/ns) -81: Performance: 49.001 0.490 +81: Performance: 63.429 0.378 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 81: @@ -297927,9 +298710,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -297947,7 +298730,7 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.030 0.030 99.8 81: (ns/day) (hour/ns) -81: Performance: 48.566 0.494 +81: Performance: 49.566 0.484 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 81: @@ -297992,9 +298775,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.029 99.8 +81: Time: 0.030 0.030 99.8 81: (ns/day) (hour/ns) -81: Performance: 50.632 0.474 +81: Performance: 48.419 0.496 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (210 ms) @@ -298014,6 +298797,8 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -298023,8 +298808,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -298040,9 +298823,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.020 0.020 99.8 +81: Time: 0.018 0.018 99.7 81: (ns/day) (hour/ns) -81: Performance: 71.877 0.334 +81: Performance: 80.734 0.297 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298084,9 +298867,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.021 0.021 99.8 +81: Time: 0.017 0.017 99.6 81: (ns/day) (hour/ns) -81: Performance: 68.572 0.350 +81: Performance: 88.097 0.272 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -298104,16 +298887,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -298135,12 +298908,22 @@ 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.224 0.224 100.0 +81: Time: 0.018 0.019 99.2 81: (ns/day) (hour/ns) -81: Performance: 6.565 3.656 +81: Performance: 79.116 0.303 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -298159,16 +298942,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 2. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 2. -81: -81: -81: There were 3 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -298178,6 +298951,16 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 2. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 2. +81: +81: +81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -298193,9 +298976,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.036 0.036 99.9 +81: Time: 0.031 0.031 99.8 81: (ns/day) (hour/ns) -81: Performance: 41.236 0.582 +81: Performance: 47.348 0.507 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 81: @@ -298209,9 +298992,6 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -298223,6 +299003,9 @@ 81: 81: 81: There were 3 NOTEs +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298248,9 +299031,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.030 0.030 99.8 +81: Time: 0.024 0.024 99.6 81: (ns/day) (hour/ns) -81: Performance: 48.854 0.491 +81: Performance: 61.879 0.388 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 81: @@ -298264,19 +299047,8 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -298286,6 +299058,17 @@ 81: 81: 81: There were 3 NOTEs +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -298303,12 +299086,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.030 0.030 99.8 +81: Time: 0.026 0.026 99.8 81: (ns/day) (hour/ns) -81: Performance: 48.546 0.494 +81: Performance: 56.802 0.423 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (467 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (206 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -298324,13 +299107,6 @@ 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -81: for current Trotter decomposition methods with vv, nsttcouple and -81: nstpcouple must be equal. Both have been reset to -81: min(nsttcouple,nstpcouple) = 2 -81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -298339,9 +299115,16 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +81: for current Trotter decomposition methods with vv, nsttcouple and +81: nstpcouple must be equal. Both have been reset to +81: min(nsttcouple,nstpcouple) = 2 +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -298357,9 +299140,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.021 0.021 99.8 +81: Time: 0.020 0.020 99.7 81: (ns/day) (hour/ns) -81: Performance: 69.553 0.345 +81: Performance: 71.853 0.334 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298370,9 +299153,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: for current Trotter decomposition methods with vv, nsttcouple and @@ -298381,6 +299161,11 @@ 81: 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 3 NOTEs +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -298389,8 +299174,6 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -298407,9 +299190,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.021 0.021 99.8 +81: Time: 0.017 0.017 99.7 81: (ns/day) (hour/ns) -81: Performance: 70.042 0.343 +81: Performance: 88.460 0.271 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -298433,14 +299216,6 @@ 81: 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -298451,6 +299226,14 @@ 81: 81: There were 4 NOTEs 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -298467,9 +299250,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.023 0.023 99.8 +81: Time: 0.018 0.018 99.7 81: (ns/day) (hour/ns) -81: Performance: 63.698 0.377 +81: Performance: 83.603 0.287 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -298494,16 +299277,6 @@ 81: 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 2. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 2. -81: -81: -81: There were 4 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -298513,6 +299286,16 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 2. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 2. +81: +81: +81: There were 4 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -298528,9 +299311,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.030 99.9 +81: Time: 0.025 0.025 99.8 81: (ns/day) (hour/ns) -81: Performance: 49.736 0.483 +81: Performance: 57.997 0.414 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 81: @@ -298548,13 +299331,6 @@ 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -81: for current Trotter decomposition methods with vv, nsttcouple and -81: nstpcouple must be equal. Both have been reset to -81: min(nsttcouple,nstpcouple) = 2 -81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -298565,6 +299341,13 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +81: for current Trotter decomposition methods with vv, nsttcouple and +81: nstpcouple must be equal. Both have been reset to +81: min(nsttcouple,nstpcouple) = 2 +81: +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -298589,9 +299372,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.030 0.030 99.9 +81: Time: 0.025 0.025 99.8 81: (ns/day) (hour/ns) -81: Performance: 48.309 0.497 +81: Performance: 57.985 0.414 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 81: @@ -298609,6 +299392,16 @@ 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: for current Trotter decomposition methods with vv, nsttcouple and 81: nstpcouple must be equal. Both have been reset to @@ -298616,12 +299409,6 @@ 81: 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -298631,10 +299418,6 @@ 81: 81: 81: There were 4 NOTEs -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -298650,9 +299433,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.031 0.031 99.9 +81: Time: 0.025 0.025 99.8 81: (ns/day) (hour/ns) -81: Performance: 47.740 0.503 +81: Performance: 58.264 0.412 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (209 ms) @@ -298672,6 +299455,8 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -298680,8 +299465,6 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -298698,9 +299481,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.022 0.022 99.8 +81: Time: 0.021 0.021 99.8 81: (ns/day) (hour/ns) -81: Performance: 66.817 0.359 +81: Performance: 70.707 0.339 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298724,9 +299507,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -298742,9 +299525,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.021 0.021 99.9 +81: Time: 0.021 0.021 99.8 81: (ns/day) (hour/ns) -81: Performance: 68.968 0.348 +81: Performance: 70.747 0.339 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -298760,7 +299543,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298770,9 +299552,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -298788,9 +299571,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.023 0.023 99.8 +81: Time: 0.020 0.020 99.8 81: (ns/day) (hour/ns) -81: Performance: 64.292 0.373 +81: Performance: 74.366 0.323 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -298807,7 +299590,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298817,9 +299599,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -298835,9 +299618,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.029 99.9 +81: Time: 0.028 0.028 99.8 81: (ns/day) (hour/ns) -81: Performance: 50.534 0.475 +81: Performance: 53.166 0.451 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 81: @@ -298854,7 +299637,6 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298865,6 +299647,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -298882,9 +299665,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.029 99.9 +81: Time: 0.027 0.027 99.8 81: (ns/day) (hour/ns) -81: Performance: 50.585 0.474 +81: Performance: 53.594 0.448 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 81: @@ -298903,6 +299686,8 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -298911,8 +299696,6 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -298931,16 +299714,16 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.030 0.030 99.9 81: (ns/day) (hour/ns) -81: Performance: 48.457 0.495 +81: Performance: 48.720 0.493 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (210 ms) -81: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4945 ms total) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (209 ms) +81: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4457 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 25 tests from 1 test suite ran. (4976 ms total) +81: [==========] 25 tests from 1 test suite ran. (4486 ms total) 81: [ PASSED ] 25 tests. -81/91 Test #81: MdrunCoordinationCouplingTests1Rank .......... Passed 5.32 sec +81/91 Test #81: MdrunCoordinationCouplingTests1Rank .......... Passed 4.96 sec test 82 Start 82: MdrunCoordinationCouplingTests2Ranks @@ -298964,12 +299747,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -298980,6 +299757,12 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: 82: 82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -299001,18 +299784,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.3%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: Average load imbalance: 1.1%. +82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: 82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.027 0.014 199.2 +82: Time: 0.047 0.023 199.6 82: (ns/day) (hour/ns) -82: Performance: 107.037 0.224 +82: Performance: 62.796 0.382 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299033,8 +299816,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -299044,6 +299825,8 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -299063,23 +299846,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.0%. -82: The balanceable part of the MD step is 44%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.4%. +82: Average load imbalance: 2.2%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.1%. 82: 82: 82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.008 198.9 +82: Time: 0.021 0.010 199.2 82: (ns/day) (hour/ns) -82: Performance: 180.689 0.133 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +82: Performance: 141.825 0.169 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +82: odicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -82: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 odicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -299089,9 +299872,6 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -299099,14 +299879,6 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 4. @@ -299116,8 +299888,6 @@ 82: 82: 82: There were 4 NOTEs -82: -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -299131,29 +299901,42 @@ 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.2%. -82: The balanceable part of the MD step is 34%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 4.6%. +82: The balanceable part of the MD step is 39%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.8%. 82: 82: 82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.015 0.008 198.7 +82: Time: 0.024 0.012 199.0 82: (ns/day) (hour/ns) -82: Performance: 192.215 0.125 +82: Performance: 122.207 0.196 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -299212,18 +299995,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.8%. -82: The balanceable part of the MD step is 31%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Average load imbalance: 1.8%. +82: The balanceable part of the MD step is 36%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: 82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.022 0.011 199.1 +82: Time: 0.024 0.012 199.3 82: (ns/day) (hour/ns) -82: Performance: 133.767 0.179 +82: Performance: 122.538 0.196 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -299287,18 +300070,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.3%. -82: The balanceable part of the MD step is 36%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 3.5%. +82: The balanceable part of the MD step is 34%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.2%. 82: 82: 82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.021 0.011 198.9 +82: Time: 0.033 0.016 199.2 82: (ns/day) (hour/ns) -82: Performance: 136.215 0.176 +82: Performance: 89.633 0.268 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -299362,24 +300145,37 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.2%. -82: The balanceable part of the MD step is 34%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 4.2%. +82: The balanceable part of the MD step is 31%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.3%. 82: 82: 82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.022 0.011 199.2 +82: Time: 0.023 0.011 198.9 82: (ns/day) (hour/ns) -82: Performance: 131.796 0.182 +82: Performance: 129.010 0.186 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (86 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (237 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299396,9 +300192,6 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -299406,19 +300199,9 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -299438,18 +300221,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.0%. -82: The balanceable part of the MD step is 51%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: Average load imbalance: 8.9%. +82: The balanceable part of the MD step is 7%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 38 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.022 0.011 199.1 +82: Time: 0.037 0.018 199.1 82: (ns/day) (hour/ns) -82: Performance: 133.478 0.180 +82: Performance: 79.937 0.300 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299469,12 +300252,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -299484,11 +300261,17 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: +82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -299508,23 +300291,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.7%. -82: The balanceable part of the MD step is 50%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 1.5%. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: 82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.029 0.015 199.2 +82: Time: 0.025 0.013 198.9 82: (ns/day) (hour/ns) -82: Performance: 101.029 0.238 +82: Performance: 115.940 0.207 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -82: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +82: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -299581,19 +300364,25 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.7%. -82: The balanceable part of the MD step is 38%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: DLB was turned on during the run due to measured imbalance. +82: Average load imbalance: 33.0%. +82: The balanceable part of the MD step is 56%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 18.4%. +82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: +82: NOTE: 18.4 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.036 0.018 199.2 +82: Time: 0.231 0.116 199.9 82: (ns/day) (hour/ns) -82: Performance: 81.770 0.294 +82: Performance: 12.704 1.889 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -299618,12 +300407,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -299633,11 +300416,17 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: +82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -299656,19 +300445,20 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.5%. -82: The balanceable part of the MD step is 40%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: DLB was turned on during the run due to measured imbalance. +82: Average load imbalance: 6.0%. +82: The balanceable part of the MD step is 42%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.5%. +82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.046 0.023 199.3 +82: Time: 0.039 0.019 199.2 82: (ns/day) (hour/ns) -82: Performance: 63.056 0.381 +82: Performance: 75.576 0.318 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -299693,12 +300483,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -299707,12 +300491,18 @@ 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size 82: -82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING +82: +82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -299732,18 +300522,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.6%. -82: The balanceable part of the MD step is 41%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 2.3%. +82: The balanceable part of the MD step is 31%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.049 0.025 199.3 +82: Time: 0.033 0.017 199.3 82: (ns/day) (hour/ns) -82: Performance: 59.595 0.403 +82: Performance: 87.815 0.273 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -299765,9 +300555,6 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -299775,16 +300562,6 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING @@ -299801,30 +300578,48 @@ 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: 82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 6.3%. -82: The balanceable part of the MD step is 40%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.5%. +82: Average load imbalance: 84.9%. +82: The balanceable part of the MD step is 20%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 16.9%. 82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: +82: NOTE: 16.9 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.048 0.024 199.4 +82: Time: 0.031 0.015 199.4 82: (ns/day) (hour/ns) -82: Performance: 61.492 0.390 +82: Performance: 96.010 0.250 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (172 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (427 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -299839,6 +300634,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -299846,6 +300642,7 @@ 82: determining the Verlet buffer size 82: 82: +82: There were 3 NOTEs 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -299855,8 +300652,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -299876,18 +300671,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.8%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Average load imbalance: 2.8%. +82: The balanceable part of the MD step is 40%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.1%. 82: 82: 82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.029 0.015 199.3 +82: Time: 0.035 0.017 199.3 82: (ns/day) (hour/ns) -82: Performance: 101.085 0.237 +82: Performance: 84.535 0.284 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299898,9 +300693,6 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -299908,17 +300700,7 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: There were 3 NOTEs -82: -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -299932,29 +300714,42 @@ 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.0%. -82: The balanceable part of the MD step is 46%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Average load imbalance: 3.0%. +82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.5%. 82: 82: 82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.029 0.014 199.3 +82: Time: 0.022 0.011 199.3 82: (ns/day) (hour/ns) -82: Performance: 101.330 0.237 +82: Performance: 131.418 0.183 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -299967,7 +300762,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for @@ -299982,9 +300777,9 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 3 NOTEs -82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -300004,23 +300799,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.7%. -82: The balanceable part of the MD step is 41%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: Average load imbalance: 2.5%. +82: The balanceable part of the MD step is 34%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.034 0.017 199.4 +82: Time: 0.014 0.007 199.0 82: (ns/day) (hour/ns) -82: Performance: 85.294 0.281 +82: Performance: 205.165 0.117 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -82: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -300037,10 +300832,7 @@ 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: -82: +82: NVE simulation: will use the initial temperature of 68. 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -300050,6 +300842,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: 810 K for +82: determining the Verlet buffer size +82: 82: 82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -300071,18 +300866,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.7%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 2.5%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.1%. 82: 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.063 0.032 199.7 +82: Time: 0.022 0.011 199.2 82: (ns/day) (hour/ns) -82: Performance: 46.621 0.515 +82: Performance: 132.859 0.181 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -300116,9 +300911,9 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 3 NOTEs -82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -300138,18 +300933,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.1%. -82: The balanceable part of the MD step is 42%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Average load imbalance: 2.2%. +82: The balanceable part of the MD step is 32%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.045 0.023 199.5 +82: Time: 0.021 0.010 199.2 82: (ns/day) (hour/ns) -82: Performance: 65.141 0.368 +82: Performance: 142.478 0.168 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -300205,23 +301000,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.1%. -82: The balanceable part of the MD step is 38%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 2.5%. +82: The balanceable part of the MD step is 32%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.044 0.022 199.6 +82: Time: 0.034 0.017 199.0 82: (ns/day) (hour/ns) -82: Performance: 66.279 0.362 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +82: Performance: 87.176 0.275 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +82: odicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (175 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (135 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -300273,18 +301068,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.7%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.4%. +82: Average load imbalance: 2.0%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.031 0.015 199.2 +82: Time: 0.032 0.016 199.2 82: (ns/day) (hour/ns) -82: Performance: 95.248 0.252 +82: Performance: 92.330 0.260 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300298,6 +301093,8 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -300305,8 +301102,6 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -300335,23 +301130,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.4%. -82: The balanceable part of the MD step is 47%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Average load imbalance: 1.5%. +82: The balanceable part of the MD step is 36%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: 82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 199.4 +82: Time: 0.033 0.017 199.3 82: (ns/day) (hour/ns) -82: Performance: 103.142 0.233 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +82: Performance: 87.914 0.273 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -300361,10 +301154,12 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for @@ -300379,9 +301174,9 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 3 NOTEs -82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -300400,25 +301195,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 4.9%. -82: The balanceable part of the MD step is 44%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.2%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.3%. +82: The balanceable part of the MD step is 35%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.036 0.018 199.4 +82: Time: 0.023 0.012 199.2 82: (ns/day) (hour/ns) -82: Performance: 81.881 0.293 +82: Performance: 126.299 0.190 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -300447,9 +301241,9 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 3 NOTEs -82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -300469,23 +301263,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.0%. -82: The balanceable part of the MD step is 39%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 0.5%. +82: The balanceable part of the MD step is 34%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.024 199.5 +82: Time: 0.036 0.018 199.5 82: (ns/day) (hour/ns) -82: Performance: 62.477 0.384 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +82: Performance: 80.267 0.299 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -300496,6 +301288,8 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: odicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' @@ -300514,9 +301308,9 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -300536,18 +301330,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.2%. -82: The balanceable part of the MD step is 37%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 1.1%. +82: The balanceable part of the MD step is 35%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.023 199.6 +82: Time: 0.037 0.019 199.0 82: (ns/day) (hour/ns) -82: Performance: 62.648 0.383 +82: Performance: 79.361 0.302 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file @@ -300603,38 +301397,27 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 4.1%. -82: The balanceable part of the MD step is 38%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.6%. +82: Average load imbalance: 0.6%. +82: The balanceable part of the MD step is 33%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.046 0.023 199.4 +82: Time: 0.026 0.013 199.2 82: (ns/day) (hour/ns) -82: Performance: 63.688 0.377 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +82: Performance: 111.671 0.215 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (176 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (149 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 -82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -82: Setting nstcalcenergy (100) equal to nstenergy (1) -82: 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -300646,6 +301429,17 @@ 82: 82: This run will generate roughly 0 Mb of data 82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. +82: +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +82: Setting nstcalcenergy (100) equal to nstenergy (1) +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -300668,9 +301462,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 199.0 +82: Time: 0.036 0.018 199.3 82: (ns/day) (hour/ns) -82: Performance: 106.160 0.226 +82: Performance: 81.728 0.294 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300681,21 +301475,8 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -300711,6 +301492,19 @@ 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: @@ -300718,14 +301512,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 199.5 +82: Time: 0.022 0.011 199.2 82: (ns/day) (hour/ns) -82: Performance: 96.379 0.249 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +82: Performance: 130.961 0.183 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -300738,7 +301532,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -300776,18 +301570,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.035 0.018 199.5 +82: Time: 0.016 0.008 199.0 82: (ns/day) (hour/ns) -82: Performance: 82.619 0.290 +82: Performance: 185.977 0.129 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -300811,6 +301605,8 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -300820,8 +301616,6 @@ 82: 82: 82: There were 3 NOTEs -82: -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -300839,16 +301633,16 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 40 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.046 0.023 199.6 +82: Time: 0.038 0.019 199.5 82: (ns/day) (hour/ns) -82: Performance: 63.230 0.380 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +82: Performance: 77.047 0.311 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -300870,12 +301664,6 @@ 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -300885,6 +301673,12 @@ 82: 82: 82: There were 3 NOTEs +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -300906,12 +301700,12 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.046 0.023 199.7 +82: Time: 0.047 0.024 199.6 82: (ns/day) (hour/ns) -82: Performance: 64.291 0.373 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +82: Performance: 62.139 0.386 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -300965,18 +301759,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.045 0.022 199.5 +82: Time: 0.047 0.024 199.4 82: (ns/day) (hour/ns) -82: Performance: 65.697 0.365 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +82: Performance: 62.105 0.386 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +82: odicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (172 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (170 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -300999,6 +301793,10 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301008,10 +301806,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -301029,13 +301823,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.025 0.013 198.5 +82: Time: 0.224 0.112 199.9 82: (ns/day) (hour/ns) -82: Performance: 116.324 0.206 +82: Performance: 13.097 1.832 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301055,7 +301849,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301066,6 +301859,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: @@ -301091,14 +301885,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 198.8 +82: Time: 0.022 0.011 199.1 82: (ns/day) (hour/ns) -82: Performance: 103.888 0.231 +82: Performance: 134.133 0.179 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -82: Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301153,14 +301947,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.035 0.018 199.1 +82: Time: 0.026 0.013 199.4 82: (ns/day) (hour/ns) -82: Performance: 82.483 0.291 +82: Performance: 111.837 0.215 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +82: odicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -82: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301180,7 +301974,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301191,6 +301984,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: @@ -301212,17 +302006,17 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.045 0.023 199.2 +82: Time: 0.031 0.015 199.2 82: (ns/day) (hour/ns) -82: Performance: 64.571 0.372 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +82: Performance: 95.875 0.250 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +82: odicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301240,10 +302034,14 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301253,10 +302051,6 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING -82: 82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -301275,17 +302069,17 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.043 0.021 199.4 +82: Time: 0.031 0.015 199.4 82: (ns/day) (hour/ns) -82: Performance: 68.837 0.349 +82: Performance: 94.810 0.253 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301338,33 +302132,22 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.023 199.6 +82: Time: 0.020 0.010 198.9 82: (ns/day) (hour/ns) -82: Performance: 62.603 0.383 +82: Performance: 147.667 0.163 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (175 ms) +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (473 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 -82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -82: Setting nstcalcenergy (100) equal to nstenergy (1) -82: 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301376,6 +302159,17 @@ 82: 82: This run will generate roughly 0 Mb of data 82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. +82: +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +82: Setting nstcalcenergy (100) equal to nstenergy (1) +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -301398,9 +302192,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 199.4 +82: Time: 0.040 0.020 199.5 82: (ns/day) (hour/ns) -82: Performance: 96.072 0.250 +82: Performance: 73.089 0.328 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301414,7 +302208,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301425,6 +302218,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -301444,18 +302238,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 68 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 199.5 +82: Time: 0.039 0.028 142.3 82: (ns/day) (hour/ns) -82: Performance: 98.165 0.244 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +82: Performance: 53.169 0.451 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301465,10 +302259,13 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301478,11 +302275,8 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 2 NOTEs -82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: 82: Using 2 MPI processes @@ -301502,14 +302296,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.036 0.018 199.6 +82: Time: 0.027 0.014 199.4 82: (ns/day) (hour/ns) -82: Performance: 82.002 0.293 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +82: Performance: 106.887 0.225 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301520,10 +302314,14 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301534,10 +302332,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: 82: Using 2 MPI processes @@ -301557,12 +302351,12 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.045 0.023 199.7 +82: Time: 0.033 0.016 199.5 82: (ns/day) (hour/ns) -82: Performance: 64.885 0.370 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +82: Performance: 89.123 0.269 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -301608,13 +302402,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.046 0.023 199.7 +82: Time: 0.033 0.016 199.5 82: (ns/day) (hour/ns) -82: Performance: 63.647 0.377 +82: Performance: 89.709 0.268 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file @@ -301633,7 +302427,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301644,6 +302437,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -301663,18 +302457,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.023 199.6 +82: Time: 0.036 0.018 199.5 82: (ns/day) (hour/ns) -82: Performance: 62.774 0.382 +82: Performance: 81.347 0.295 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (175 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (200 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -301686,22 +302480,9 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: There were 2 NOTEs -82: -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -301716,6 +302497,19 @@ 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: @@ -301723,9 +302517,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 199.3 +82: Time: 0.029 0.015 199.5 82: (ns/day) (hour/ns) -82: Performance: 96.977 0.247 +82: Performance: 100.377 0.239 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301739,7 +302533,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301750,6 +302543,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -301773,14 +302567,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 199.4 +82: Time: 0.016 0.008 199.1 82: (ns/day) (hour/ns) -82: Performance: 98.599 0.243 +82: Performance: 184.245 0.130 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -82: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301793,7 +302587,9 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301804,8 +302600,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -301827,14 +302621,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.035 0.017 199.4 +82: Time: 0.031 0.016 199.6 82: (ns/day) (hour/ns) -82: Performance: 84.599 0.284 +82: Performance: 93.647 0.256 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -82: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301848,7 +302642,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301858,9 +302651,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 2 NOTEs -82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -301878,16 +302672,16 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.046 0.023 199.6 +82: Time: 0.034 0.017 199.0 82: (ns/day) (hour/ns) -82: Performance: 63.305 0.379 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +82: Performance: 87.085 0.276 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +82: odicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -301903,7 +302697,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301913,9 +302706,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 2 NOTEs -82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -301933,16 +302727,16 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 67 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.045 0.023 199.6 +82: Time: 0.045 0.022 199.1 82: (ns/day) (hour/ns) -82: Performance: 64.625 0.371 +82: Performance: 65.556 0.366 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +82: odicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -301988,18 +302782,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.024 199.6 +82: Time: 0.029 0.014 199.0 82: (ns/day) (hour/ns) -82: Performance: 62.150 0.386 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +82: Performance: 101.858 0.236 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (175 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (143 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -302029,9 +302823,9 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 3 NOTEs -82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -302049,13 +302843,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 36 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.029 0.015 199.4 +82: Time: 0.033 0.017 199.0 82: (ns/day) (hour/ns) -82: Performance: 100.363 0.239 +82: Performance: 87.303 0.275 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302074,7 +302868,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302085,6 +302878,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -302108,14 +302902,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 199.5 +82: Time: 0.027 0.014 199.3 82: (ns/day) (hour/ns) -82: Performance: 97.529 0.246 +82: Performance: 106.740 0.225 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302130,10 +302924,20 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 4 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302144,16 +302948,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 4 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -302175,14 +302969,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.036 0.018 199.6 +82: Time: 0.024 0.012 199.3 82: (ns/day) (hour/ns) -82: Performance: 81.509 0.294 +82: Performance: 121.774 0.197 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302198,21 +302992,8 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -302236,16 +303017,29 @@ 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.108 0.054 199.8 +82: Time: 0.031 0.016 199.2 82: (ns/day) (hour/ns) -82: Performance: 27.212 0.882 +82: Performance: 93.727 0.256 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file @@ -302269,7 +303063,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302280,6 +303073,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: COM removal frequency is set to (5). @@ -302307,16 +303101,16 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.048 0.024 199.7 +82: Time: 0.031 0.015 198.2 82: (ns/day) (hour/ns) -82: Performance: 61.419 0.391 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +82: Performance: 95.051 0.252 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -302337,7 +303131,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302346,6 +303139,7 @@ 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: This run will generate roughly 0 Mb of data 82: @@ -302375,19 +303169,32 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.046 0.023 199.6 +82: Time: 0.036 0.018 199.4 82: (ns/day) (hour/ns) -82: Performance: 63.352 0.379 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +82: Performance: 80.805 0.297 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (202 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (151 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302409,24 +303216,11 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -302444,13 +303238,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 36 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.031 0.016 199.5 +82: Time: 0.030 0.015 199.3 82: (ns/day) (hour/ns) -82: Performance: 94.276 0.255 +82: Performance: 97.008 0.247 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302475,7 +303269,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302486,6 +303279,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 3 NOTEs 82: @@ -302511,14 +303305,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 199.5 +82: Time: 0.027 0.014 199.3 82: (ns/day) (hour/ns) -82: Performance: 97.375 0.246 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +82: Performance: 107.203 0.224 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302542,7 +303336,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302553,6 +303346,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 3 NOTEs 82: @@ -302574,18 +303368,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.035 0.018 199.5 +82: Time: 0.014 0.007 198.9 82: (ns/day) (hour/ns) -82: Performance: 82.908 0.289 +82: Performance: 212.621 0.113 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302646,13 +303440,13 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.046 0.023 199.5 +82: Time: 0.036 0.018 199.3 82: (ns/day) (hour/ns) -82: Performance: 63.756 0.376 +82: Performance: 81.088 0.296 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302678,13 +303472,13 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: @@ -302710,16 +303504,16 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.380 0.190 199.9 +82: Time: 0.045 0.023 199.5 82: (ns/day) (hour/ns) -82: Performance: 7.726 3.106 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +82: Performance: 64.574 0.372 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -302750,10 +303544,6 @@ 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: -82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -302761,6 +303551,10 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -302777,20 +303571,33 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.046 0.023 199.4 +82: Time: 0.051 0.025 199.5 82: (ns/day) (hour/ns) -82: Performance: 63.062 0.381 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +82: Performance: 57.932 0.414 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (342 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (161 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302806,21 +303613,8 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -302843,9 +303637,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.029 0.015 199.4 +82: Time: 0.031 0.015 199.4 82: (ns/day) (hour/ns) -82: Performance: 100.672 0.238 +82: Performance: 95.061 0.252 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302866,6 +303660,8 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: There were 3 NOTEs +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -302874,8 +303670,6 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 3 NOTEs -82: 82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -302894,18 +303688,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.029 0.014 199.4 +82: Time: 0.016 0.008 199.1 82: (ns/day) (hour/ns) -82: Performance: 102.408 0.234 +82: Performance: 184.723 0.130 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302923,7 +303717,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302933,9 +303727,9 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -302953,18 +303747,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.036 0.018 199.5 +82: Time: 0.026 0.013 199.1 82: (ns/day) (hour/ns) -82: Performance: 82.019 0.293 +82: Performance: 112.383 0.214 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -82: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302980,10 +303774,12 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 3 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302994,9 +303790,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303013,13 +303807,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.048 0.024 199.5 +82: Time: 0.042 0.021 199.3 82: (ns/day) (hour/ns) -82: Performance: 61.236 0.392 +82: Performance: 69.822 0.344 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file @@ -303053,9 +303847,9 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs +82: +82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -303073,16 +303867,16 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.045 0.023 199.6 +82: Time: 0.043 0.021 199.4 82: (ns/day) (hour/ns) -82: Performance: 64.939 0.370 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +82: Performance: 68.805 0.349 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -303113,9 +303907,9 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 3 NOTEs -82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -303133,19 +303927,20 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.024 199.5 +82: Time: 0.045 0.023 199.4 82: (ns/day) (hour/ns) -82: Performance: 61.965 0.387 +82: Performance: 64.995 0.369 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (176 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (171 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 +82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303161,7 +303956,6 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 @@ -303198,9 +303992,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 198.7 +82: Time: 0.028 0.014 199.3 82: (ns/day) (hour/ns) -82: Performance: 102.519 0.234 +82: Performance: 103.905 0.231 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303216,21 +304010,8 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -303246,21 +304027,34 @@ 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.031 0.016 199.5 +82: Time: 0.015 0.007 199.0 82: (ns/day) (hour/ns) -82: Performance: 93.815 0.256 +82: Performance: 198.068 0.121 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303275,21 +304069,8 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -303305,21 +304086,34 @@ 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: Writing final coordinates. 82: 82: NOTE: 50 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.038 0.019 199.4 +82: Time: 0.041 0.021 199.5 82: (ns/day) (hour/ns) -82: Performance: 76.236 0.315 +82: Performance: 71.249 0.337 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -82: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303332,15 +304126,13 @@ 82: 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to -82: 1 -82: -82: Generated 1 of the 1 non-bonded parameter combinations +82: leapfrog does not yet support Nose-Hoover chains, nhchGenerated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: ainlength reset to +82: 1 82: -82: There were 3 NOTEs +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303351,6 +304143,8 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -303368,16 +304162,16 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.024 199.6 +82: Time: 0.036 0.018 199.3 82: (ns/day) (hour/ns) -82: Performance: 62.219 0.386 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +82: Performance: 80.373 0.299 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +82: odicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -303398,7 +304192,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303408,9 +304201,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 3 NOTEs -82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -303432,9 +304226,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.048 0.024 199.6 +82: Time: 0.043 0.021 199.4 82: (ns/day) (hour/ns) -82: Performance: 61.064 0.393 +82: Performance: 68.770 0.349 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file @@ -303451,15 +304245,17 @@ 82: setting nstcomm equal to nstcalcenergy for less overhead 82: 82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupliGenerated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: There were 3 NOTEs +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303469,8 +304265,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -303488,33 +304282,22 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.048 0.024 199.5 +82: Time: 0.038 0.019 198.8 82: (ns/day) (hour/ns) -82: Performance: 60.513 0.397 +82: Performance: 77.376 0.310 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (170 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (176 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 -82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note -82: that with the Verlet scheme, nstlist has no effect on the accuracy of -82: your simulation. -82: -82: -82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -82: Setting nstcalcenergy (100) equal to nstenergy (1) -82: 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303524,9 +304307,20 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note +82: that with the Verlet scheme, nstlist has no effect on the accuracy of +82: your simulation. +82: +82: +82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +82: Setting nstcalcenergy (100) equal to nstenergy (1) +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -303548,9 +304342,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 199.6 +82: Time: 0.035 0.017 199.3 82: (ns/day) (hour/ns) -82: Performance: 96.132 0.250 +82: Performance: 83.934 0.286 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303598,14 +304392,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 199.6 +82: Time: 0.025 0.012 199.2 82: (ns/day) (hour/ns) -82: Performance: 97.755 0.246 +82: Performance: 117.916 0.204 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -82: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +82: Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303615,10 +304409,20 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 4. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 4. +82: +82: +82: There were 3 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303629,17 +304433,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 4. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 4. -82: -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303656,18 +304450,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.035 0.017 199.6 +82: Time: 0.025 0.013 199.0 82: (ns/day) (hour/ns) -82: Performance: 84.098 0.285 +82: Performance: 115.574 0.208 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303723,9 +304517,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.048 0.024 199.5 +82: Time: 0.059 0.030 199.7 82: (ns/day) (hour/ns) -82: Performance: 60.661 0.396 +82: Performance: 49.649 0.483 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file @@ -303782,13 +304576,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.023 199.7 +82: Time: 0.039 0.020 199.5 82: (ns/day) (hour/ns) -82: Performance: 62.856 0.382 +82: Performance: 74.554 0.322 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file @@ -303804,21 +304598,8 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 100. @@ -303832,6 +304613,19 @@ 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Using 2 MPI processes 82: Using 1 OpenMP thread per MPI process 82: @@ -303845,19 +304639,32 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.024 199.7 +82: Time: 0.046 0.023 199.5 82: (ns/day) (hour/ns) -82: Performance: 62.468 0.384 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +82: Performance: 63.675 0.377 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (176 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (173 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303874,24 +304681,11 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -303913,9 +304707,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.029 0.014 199.5 +82: Time: 0.042 0.021 199.3 82: (ns/day) (hour/ns) -82: Performance: 101.306 0.237 +82: Performance: 69.927 0.343 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303967,18 +304761,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.032 0.016 199.6 +82: Time: 0.017 0.008 199.1 82: (ns/day) (hour/ns) -82: Performance: 91.686 0.262 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +82: Performance: 173.004 0.139 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303997,7 +304791,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304007,11 +304800,12 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -304028,19 +304822,19 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.036 0.018 199.6 +82: Time: 0.029 0.015 199.3 82: (ns/day) (hour/ns) -82: Performance: 80.401 0.299 +82: Performance: 101.259 0.237 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -82: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304070,11 +304864,11 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data 82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -304092,13 +304886,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.045 0.023 199.5 +82: Time: 0.047 0.024 199.4 82: (ns/day) (hour/ns) -82: Performance: 64.524 0.372 +82: Performance: 62.005 0.387 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file @@ -304120,10 +304914,14 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304134,10 +304932,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -304159,9 +304953,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.023 199.7 +82: Time: 0.045 0.023 199.5 82: (ns/day) (hour/ns) -82: Performance: 62.889 0.382 +82: Performance: 64.836 0.370 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file @@ -304181,12 +304975,9 @@ 82: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 82: The Berendsen barostat does not generate any strictly correct ensemble, 82: and should not be used for new production simulations (in our opinion). -82: We recommend using the C-rescale barostat instead. -82: -82: Generated 1 of the 1 non-bonded parameter combinations +82: We recommend using the C-rescalGenerated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304196,11 +304987,14 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: e barostat instead. +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -304222,14 +305016,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.023 199.7 +82: Time: 0.037 0.019 199.4 82: (ns/day) (hour/ns) -82: Performance: 62.988 0.381 +82: Performance: 78.321 0.306 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (172 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (177 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -304241,21 +305035,8 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -304271,6 +305052,19 @@ 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: @@ -304278,9 +305072,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.029 0.014 199.5 +82: Time: 0.038 0.019 199.5 82: (ns/day) (hour/ns) -82: Performance: 101.677 0.236 +82: Performance: 76.289 0.315 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304296,8 +305090,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 2 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304307,6 +305099,8 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -304324,18 +305118,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.029 0.015 199.4 +82: Time: 0.023 0.012 199.0 82: (ns/day) (hour/ns) -82: Performance: 99.638 0.241 +82: Performance: 127.017 0.189 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -82: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304382,14 +305176,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.036 0.018 199.6 +82: Time: 0.023 0.012 199.4 82: (ns/day) (hour/ns) -82: Performance: 82.398 0.291 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +82: Performance: 125.646 0.191 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304433,17 +305227,15 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.023 199.7 +82: Time: 0.043 0.021 199.4 82: (ns/day) (hour/ns) -82: Performance: 63.071 0.381 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +82: Performance: 68.670 0.349 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304455,6 +305247,8 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' @@ -304468,9 +305262,9 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 2 NOTEs -82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -304488,13 +305282,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.024 199.5 +82: Time: 0.047 0.023 199.5 82: (ns/day) (hour/ns) -82: Performance: 62.097 0.386 +82: Performance: 62.518 0.384 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file @@ -304519,13 +305313,13 @@ 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: +82: +82: There were 2 NOTEs 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -304547,14 +305341,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.024 199.7 +82: Time: 0.046 0.023 199.4 82: (ns/day) (hour/ns) -82: Performance: 62.242 0.386 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +82: Performance: 63.694 0.377 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (175 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (170 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -304569,7 +305363,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304578,6 +305371,7 @@ 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: This run will generate roughly 0 Mb of data 82: @@ -304603,9 +305397,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 199.4 +82: Time: 0.037 0.018 199.5 82: (ns/day) (hour/ns) -82: Performance: 99.181 0.242 +82: Performance: 79.616 0.301 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304621,14 +305415,14 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 2 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: +82: +82: There were 2 NOTEs 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data @@ -304653,14 +305447,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 199.3 +82: Time: 0.023 0.012 199.4 82: (ns/day) (hour/ns) -82: Performance: 97.819 0.245 +82: Performance: 126.493 0.190 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -82: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +82: odicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304707,14 +305501,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.035 0.018 199.6 +82: Time: 0.031 0.016 199.6 82: (ns/day) (hour/ns) -82: Performance: 82.714 0.290 +82: Performance: 93.793 0.256 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304738,9 +305532,9 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 2 NOTEs -82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -304758,13 +305552,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.046 0.023 199.5 +82: Time: 0.048 0.024 199.3 82: (ns/day) (hour/ns) -82: Performance: 64.150 0.374 +82: Performance: 61.294 0.392 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file @@ -304817,9 +305611,9 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.024 199.6 +82: Time: 0.048 0.024 199.6 82: (ns/day) (hour/ns) -82: Performance: 61.911 0.388 +82: Performance: 61.599 0.390 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file @@ -304838,7 +305632,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304848,9 +305641,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 2 NOTEs -82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -304872,14 +305666,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.024 199.5 +82: Time: 0.041 0.021 199.5 82: (ns/day) (hour/ns) -82: Performance: 62.053 0.387 +82: Performance: 71.482 0.336 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (172 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (169 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -304909,9 +305703,9 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 3 NOTEs -82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -304930,19 +305724,25 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.6%. -82: The balanceable part of the MD step is 55%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: DLB was turned on during the run due to measured imbalance. +82: Average load imbalance: 18.7%. +82: The balanceable part of the MD step is 67%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 12.6%. +82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: +82: NOTE: 12.6 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 57 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 198.9 +82: Time: 0.360 0.180 199.9 82: (ns/day) (hour/ns) -82: Performance: 98.269 0.244 +82: Performance: 8.164 2.940 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304971,9 +305771,9 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 3 NOTEs -82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -304992,24 +305792,25 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.5%. -82: The balanceable part of the MD step is 57%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: DLB was turned on during the run due to measured imbalance. +82: Average load imbalance: 7.2%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 3.6%. +82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.031 0.016 198.8 +82: Time: 0.034 0.017 198.7 82: (ns/day) (hour/ns) -82: Performance: 93.917 0.256 +82: Performance: 86.629 0.277 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -82: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305022,12 +305823,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -305038,6 +305833,12 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: 82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: COM removal frequency is set to (5). @@ -305066,23 +305867,27 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.5%. +82: DLB was turned on during the run due to measured imbalance. +82: Average load imbalance: 13.7%. 82: The balanceable part of the MD step is 42%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.5%. +82: Part of the total run time spent waiting due to load imbalance: 5.8%. +82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: +82: NOTE: 5.8 % of the available CPU time was lost due to load imbalance +82: in the domain decomposition. +82: You can consider manually changing the decomposition (option -dd); +82: e.g. by using fewer domains along the box dimension in which there is +82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.036 0.018 198.5 +82: Time: 0.031 0.016 197.2 82: (ns/day) (hour/ns) -82: Performance: 81.395 0.295 +82: Performance: 94.082 0.255 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -82: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305094,10 +305899,12 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for @@ -305112,6 +305919,8 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 100. @@ -305121,8 +305930,6 @@ 82: 82: 82: There were 4 NOTEs -82: -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -305142,18 +305949,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.4%. -82: The balanceable part of the MD step is 42%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: Average load imbalance: 5.9%. +82: The balanceable part of the MD step is 2%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.1%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 38 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.055 0.027 198.9 +82: Time: 0.058 0.029 199.0 82: (ns/day) (hour/ns) -82: Performance: 53.463 0.449 +82: Performance: 50.211 0.478 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file @@ -305174,19 +305981,20 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupli +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: COM removal frequency is set to (5). @@ -305197,7 +306005,6 @@ 82: 82: 82: There were 4 NOTEs -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -305217,28 +306024,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 24.8%. -82: The balanceable part of the MD step is 23%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 5.6%. +82: Average load imbalance: 5.5%. +82: The balanceable part of the MD step is 43%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.4%. 82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: -82: NOTE: 5.6 % of the available CPU time was lost due to load imbalance -82: in the domain decomposition. -82: You can consider manually changing the decomposition (option -dd); -82: e.g. by using fewer domains along the box dimension in which there is -82: considerable inhomogeneity in the simulated system. 82: 82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.058 0.029 199.0 +82: Time: 0.043 0.022 198.9 82: (ns/day) (hour/ns) -82: Performance: 50.389 0.476 +82: Performance: 67.920 0.353 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305268,8 +306070,6 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 100. @@ -305279,6 +306079,8 @@ 82: 82: 82: There were 4 NOTEs +82: +82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -305297,24 +306099,25 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.0%. -82: The balanceable part of the MD step is 39%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: DLB was turned on during the run due to measured imbalance. +82: Average load imbalance: 6.4%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.8%. +82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: 82: 82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.059 0.030 199.1 +82: Time: 0.039 0.020 197.7 82: (ns/day) (hour/ns) -82: Performance: 49.701 0.483 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +82: Performance: 74.069 0.324 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (190 ms) +82: odicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (482 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -305337,24 +306140,24 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -305374,18 +306177,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.9%. -82: The balanceable part of the MD step is 53%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: Average load imbalance: 2.2%. +82: The balanceable part of the MD step is 59%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.3%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.042 0.021 198.5 +82: Time: 0.041 0.021 198.4 82: (ns/day) (hour/ns) -82: Performance: 68.782 0.349 +82: Performance: 70.291 0.341 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305407,24 +306210,24 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING +82: +82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -305443,25 +306246,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 5.2%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.7%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.7%. +82: The balanceable part of the MD step is 55%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.039 0.020 198.4 +82: Time: 0.024 0.012 197.7 82: (ns/day) (hour/ns) -82: Performance: 74.242 0.323 +82: Performance: 121.245 0.198 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -82: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 2 time 0.002 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.003 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.003 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305482,13 +306284,13 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -305518,24 +306320,25 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.0%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: DLB was turned on during the run due to measured imbalance. +82: Average load imbalance: 4.8%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.4%. +82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.048 0.024 198.9 +82: Time: 0.027 0.013 198.2 82: (ns/day) (hour/ns) -82: Performance: 61.389 0.391 +82: Performance: 109.781 0.219 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -82: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -82: Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305558,10 +306361,10 @@ 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for +82: NVE simulation: will use the initial temperature of 68 +82: .810 K for 82: determining the Verlet buffer size 82: -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305570,11 +306373,11 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING +82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -305593,20 +306396,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 4.7%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 3.4%. 82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.3%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: Part of the total run time spent waiting due to load imbalance: 1.6%. 82: 82: 82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.059 0.030 199.3 +82: Time: 0.047 0.024 198.7 82: (ns/day) (hour/ns) -82: Performance: 49.262 0.487 +82: Performance: 61.897 0.388 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file @@ -305628,9 +306430,6 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -305638,16 +306437,6 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING @@ -305664,26 +306453,40 @@ 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.7%. -82: The balanceable part of the MD step is 40%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: DLB was turned on during the run due to measured imbalance. +82: Average load imbalance: 5.1%. +82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.6%. +82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 82: 82: 82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.059 0.029 199.4 +82: Time: 0.037 0.018 198.7 82: (ns/day) (hour/ns) -82: Performance: 49.795 0.482 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +82: Performance: 79.897 0.300 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +82: odicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 82: @@ -305721,11 +306524,11 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -305741,28 +306544,27 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. +82: DLB was off during the run due to low measured imbalance. 82: Average load imbalance: 4.5%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.2%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: The balanceable part of the MD step is 42%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.9%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 41 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.059 0.029 199.3 +82: Time: 0.063 0.032 196.3 82: (ns/day) (hour/ns) -82: Performance: 49.942 0.481 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +82: Performance: 45.859 0.523 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (207 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (190 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -305777,12 +306579,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -82: NVE simulation: will use the initial temperature of 68.810 K for -82: determining the Verlet buffer size -82: 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -305792,9 +306588,15 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 3 NOTEs -82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +82: NVE simulation: will use the initial temperature of 68.810 K for +82: determining the Verlet buffer size +82: +82: +82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -305814,18 +306616,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.4%. -82: The balanceable part of the MD step is 56%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 0.8%. +82: The balanceable part of the MD step is 9%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.1%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.042 0.021 199.1 +82: Time: 0.061 0.031 197.6 82: (ns/day) (hour/ns) -82: Performance: 70.443 0.341 +82: Performance: 47.516 0.505 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305850,13 +306652,13 @@ 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: +82: There were 3 NOTEs +82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -305876,23 +306678,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.0%. -82: The balanceable part of the MD step is 56%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 3.1%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.6%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.042 0.021 198.9 +82: Time: 0.032 0.016 196.8 82: (ns/day) (hour/ns) -82: Performance: 69.444 0.346 +82: Performance: 90.827 0.264 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -82: Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -82: Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305907,22 +306709,22 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs +82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -305941,24 +306743,23 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 4.1%. -82: The balanceable part of the MD step is 50%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.1%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.8%. +82: The balanceable part of the MD step is 52%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.048 0.024 199.1 +82: Time: 0.036 0.018 197.2 82: (ns/day) (hour/ns) -82: Performance: 60.991 0.393 +82: Performance: 80.050 0.300 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -82: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305970,9 +306771,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -305980,6 +306778,13 @@ 82: determining the Verlet buffer size 82: 82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305988,11 +306793,7 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 3 NOTEs -82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes 82: Using 1 OpenMP thread per MPI process @@ -306010,22 +306811,22 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.0%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.5%. +82: Average load imbalance: 0.6%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.3%. 82: 82: 82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.059 0.030 199.1 +82: Time: 0.068 0.034 197.9 82: (ns/day) (hour/ns) -82: Performance: 49.293 0.487 +82: Performance: 43.022 0.558 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306037,9 +306838,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -306047,16 +306845,6 @@ 82: determining the Verlet buffer size 82: 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -306071,26 +306859,37 @@ 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.5%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 3.8%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.9%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 52 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.059 0.030 199.1 +82: Time: 0.061 0.031 198.9 82: (ns/day) (hour/ns) -82: Performance: 49.565 0.484 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +82: Performance: 47.915 0.501 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 82: @@ -306104,9 +306903,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -306114,6 +306910,15 @@ 82: determining the Verlet buffer size 82: 82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306123,10 +306928,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes 82: Using 1 OpenMP thread per MPI process @@ -306144,23 +306945,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.5%. +82: Average load imbalance: 2.2%. 82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 52 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.061 0.030 199.2 +82: Time: 0.046 0.031 149.9 82: (ns/day) (hour/ns) -82: Performance: 48.226 0.498 +82: Performance: 47.578 0.504 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (208 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (280 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -306172,10 +306973,12 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -306186,8 +306989,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306206,9 +307007,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.042 0.021 198.8 +82: Time: 0.039 0.019 198.4 82: (ns/day) (hour/ns) -82: Performance: 68.736 0.349 +82: Performance: 75.404 0.318 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306222,7 +307023,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -306233,6 +307033,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -306252,15 +307053,18 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 16 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 198.1 +82: Time: 0.053 0.027 198.7 82: (ns/day) (hour/ns) -82: Performance: 103.601 0.232 +82: Performance: 55.381 0.433 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -82: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -82: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306270,19 +307074,8 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -306292,6 +307085,17 @@ 82: 82: 82: There were 3 NOTEs +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -306312,14 +307116,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.033 0.017 198.7 +82: Time: 0.024 0.012 198.3 82: (ns/day) (hour/ns) -82: Performance: 87.181 0.275 +82: Performance: 123.323 0.195 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -82: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306333,7 +307137,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -306344,6 +307147,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: COM removal frequency is set to (5). @@ -306372,11 +307176,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.060 0.030 199.1 +82: Time: 0.032 0.016 198.7 82: (ns/day) (hour/ns) -82: Performance: 48.898 0.491 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +82: Performance: 90.376 0.266 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +82: odicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 82: @@ -306393,7 +307197,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -306404,6 +307207,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: COM removal frequency is set to (5). @@ -306432,12 +307236,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.057 0.029 199.2 +82: Time: 0.028 0.014 198.6 82: (ns/day) (hour/ns) -82: Performance: 50.957 0.471 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +82: Performance: 104.339 0.230 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -306453,7 +307257,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -306464,6 +307267,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: COM removal frequency is set to (5). @@ -306492,14 +307296,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.060 0.030 199.3 +82: Time: 0.035 0.018 199.0 82: (ns/day) (hour/ns) -82: Performance: 48.485 0.495 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +82: Performance: 83.861 0.286 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (199 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (314 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -306520,7 +307324,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -306531,6 +307334,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: @@ -306553,9 +307357,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.044 0.022 199.2 +82: Time: 0.030 0.023 129.3 82: (ns/day) (hour/ns) -82: Performance: 67.092 0.358 +82: Performance: 63.647 0.377 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306577,6 +307381,10 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306586,10 +307394,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306608,14 +307412,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.042 0.021 199.1 +82: Time: 0.066 0.033 199.3 82: (ns/day) (hour/ns) -82: Performance: 70.002 0.343 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +82: Performance: 44.668 0.537 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306644,11 +307448,11 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306667,14 +307471,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.046 0.023 198.9 +82: Time: 0.029 0.015 198.6 82: (ns/day) (hour/ns) -82: Performance: 62.871 0.382 +82: Performance: 100.212 0.239 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -82: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306691,10 +307493,11 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -306705,6 +307508,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: @@ -306727,9 +307531,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.061 0.031 199.3 +82: Time: 0.025 0.013 198.4 82: (ns/day) (hour/ns) -82: Performance: 47.912 0.501 +82: Performance: 116.782 0.206 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file @@ -306751,24 +307555,11 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306783,16 +307574,27 @@ 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.059 0.030 199.3 +82: Time: 0.034 0.017 198.7 82: (ns/day) (hour/ns) -82: Performance: 49.259 0.487 +82: Performance: 86.607 0.277 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -306811,14 +307613,10 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -306829,6 +307627,12 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306847,14 +307651,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.060 0.030 199.3 +82: Time: 0.046 0.023 198.9 82: (ns/day) (hour/ns) -82: Performance: 48.650 0.493 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +82: Performance: 63.166 0.380 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (212 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (225 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -306900,9 +307704,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.042 0.021 199.1 +82: Time: 0.037 0.019 198.9 82: (ns/day) (hour/ns) -82: Performance: 69.961 0.343 +82: Performance: 79.386 0.302 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306916,7 +307720,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -306926,9 +307729,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306947,14 +307751,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.043 0.022 199.2 +82: Time: 0.042 0.021 198.5 82: (ns/day) (hour/ns) -82: Performance: 68.112 0.352 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +82: Performance: 69.067 0.347 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +82: odicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306964,22 +307768,9 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: There were 2 NOTEs -82: -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306994,18 +307785,31 @@ 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.024 199.2 +82: Time: 0.031 0.015 197.6 82: (ns/day) (hour/ns) -82: Performance: 61.909 0.388 +82: Performance: 95.053 0.252 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307016,10 +307820,14 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -307030,10 +307838,6 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: -82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: 82: Using 2 MPI processes @@ -307050,12 +307854,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.059 0.030 199.3 +82: Time: 0.040 0.020 198.6 82: (ns/day) (hour/ns) -82: Performance: 49.719 0.483 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +82: Performance: 72.752 0.330 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -307071,7 +307875,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -307082,6 +307885,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -307102,12 +307906,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.058 0.029 199.4 +82: Time: 0.037 0.018 198.7 82: (ns/day) (hour/ns) -82: Performance: 50.739 0.473 +82: Performance: 79.850 0.301 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +82: odicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -307123,7 +307927,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -307133,9 +307936,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 2 NOTEs -82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307154,14 +307958,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.059 0.029 199.1 +82: Time: 0.031 0.015 198.2 82: (ns/day) (hour/ns) -82: Performance: 49.935 0.481 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +82: Performance: 94.901 0.253 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (208 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (184 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -307176,7 +307980,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -307186,9 +307989,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 2 NOTEs -82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307207,9 +308011,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.041 0.021 199.0 +82: Time: 0.035 0.018 198.8 82: (ns/day) (hour/ns) -82: Performance: 71.111 0.338 +82: Performance: 82.455 0.291 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307223,19 +308027,19 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: There were 2 NOTEs -82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307254,14 +308058,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.042 0.021 199.0 +82: Time: 0.035 0.018 198.7 82: (ns/day) (hour/ns) -82: Performance: 69.726 0.344 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +82: Performance: 83.638 0.287 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307313,14 +308117,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.048 0.024 199.1 +82: Time: 0.033 0.017 198.7 82: (ns/day) (hour/ns) -82: Performance: 61.016 0.393 +82: Performance: 88.063 0.273 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -82: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307336,16 +308140,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -307355,6 +308149,16 @@ 82: 82: 82: There were 3 NOTEs +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307373,12 +308177,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.057 0.029 199.3 +82: Time: 0.038 0.019 198.5 82: (ns/day) (hour/ns) -82: Performance: 51.009 0.471 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +82: Performance: 76.235 0.315 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +82: odicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -307394,7 +308198,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -307405,6 +308208,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: COM removal frequency is set to (5). @@ -307433,9 +308237,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.057 0.029 199.3 +82: Time: 0.050 0.025 198.8 82: (ns/day) (hour/ns) -82: Performance: 50.955 0.471 +82: Performance: 58.147 0.413 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file @@ -307454,13 +308258,13 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: @@ -307493,15 +308297,28 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.058 0.029 199.3 +82: Time: 0.058 0.029 199.1 82: (ns/day) (hour/ns) -82: Performance: 50.545 0.475 +82: Performance: 50.570 0.475 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (208 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (177 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307512,9 +308329,6 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: for current Trotter decomposition methods with vv, nsttcouple and @@ -307523,17 +308337,7 @@ 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: There were 3 NOTEs -82: -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307552,9 +308356,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.039 0.020 199.1 +82: Time: 0.048 0.030 156.5 82: (ns/day) (hour/ns) -82: Performance: 74.071 0.324 +82: Performance: 48.244 0.497 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307565,9 +308369,6 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: for current Trotter decomposition methods with vv, nsttcouple and @@ -307576,16 +308377,6 @@ 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -307601,18 +308392,30 @@ 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.041 0.021 199.1 +82: Time: 0.028 0.014 198.3 82: (ns/day) (hour/ns) -82: Performance: 71.058 0.338 +82: Performance: 105.566 0.227 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307622,9 +308425,6 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: for current Trotter decomposition methods with vv, nsttcouple and @@ -307633,16 +308433,6 @@ 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -307659,25 +308449,39 @@ 82: Using 2 MPI processes 82: Using 1 OpenMP thread per MPI process 82: -82: +82: odicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE: The number of threads is not equal to the number of (logical) cpus 82: and the -pin option is set to auto: will not pin threads to cpus. 82: This can lead to significant performance degradation. 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.024 199.2 +82: Time: 0.047 0.024 198.7 82: (ns/day) (hour/ns) -82: Performance: 62.138 0.386 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +82: Performance: 61.734 0.389 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -82: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.002 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307734,13 +308538,16 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +82: +82: NOTE: 42 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.059 0.029 199.3 +82: Time: 0.085 0.052 162.6 82: (ns/day) (hour/ns) -82: Performance: 50.028 0.480 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +82: Performance: 28.118 0.854 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 82: @@ -307754,9 +308561,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: for current Trotter decomposition methods with vv, nsttcouple and @@ -307765,16 +308569,6 @@ 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -307784,6 +308578,19 @@ 82: 82: 82: There were 4 NOTEs +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307802,12 +308609,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.059 0.030 199.1 +82: Time: 0.034 0.017 197.7 82: (ns/day) (hour/ns) -82: Performance: 49.521 0.485 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +82: Performance: 86.438 0.278 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +82: odicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -307820,9 +308627,6 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: for current Trotter decomposition methods with vv, nsttcouple and @@ -307831,16 +308635,6 @@ 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -307850,6 +308644,19 @@ 82: 82: 82: There were 4 NOTEs +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307868,14 +308675,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.060 0.030 199.1 +82: Time: 0.038 0.019 195.9 82: (ns/day) (hour/ns) -82: Performance: 48.720 0.493 +82: Performance: 75.850 0.316 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (207 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (402 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -307920,10 +308727,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 60 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.041 0.021 199.0 +82: Time: 0.809 0.405 199.8 82: (ns/day) (hour/ns) -82: Performance: 70.880 0.339 +82: Performance: 3.625 6.620 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307968,14 +308778,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.042 0.021 198.7 +82: Time: 0.029 0.015 198.3 82: (ns/day) (hour/ns) -82: Performance: 70.262 0.342 +82: Performance: 101.286 0.237 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307985,10 +308793,12 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -308019,13 +308829,13 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.047 0.024 198.9 +82: Time: 0.032 0.016 198.0 82: (ns/day) (hour/ns) -82: Performance: 61.596 0.390 +82: Performance: 91.734 0.262 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -82: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308037,22 +308847,9 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: 82: There were 2 NOTEs -82: -82: This run will generate roughly 0 Mb of data 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308067,16 +308864,29 @@ 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Core t (s) Wall t (s) (%) -82: Time: 0.057 0.029 199.0 +82: Time: 0.031 0.016 197.4 82: (ns/day) (hour/ns) -82: Performance: 50.851 0.472 +82: Performance: 92.628 0.259 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -308092,9 +308902,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -308105,6 +308912,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308123,9 +308933,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.060 0.030 199.1 +82: Time: 0.034 0.017 196.3 82: (ns/day) (hour/ns) -82: Performance: 48.649 0.493 +82: Performance: 85.686 0.280 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file @@ -308141,21 +308951,8 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 2 NOTEs 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -308171,24 +308968,40 @@ 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: +82: NOTE: 8 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.058 0.029 199.3 +82: Time: 0.043 0.021 197.8 82: (ns/day) (hour/ns) -82: Performance: 50.074 0.479 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +82: Performance: 68.336 0.351 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (212 ms) -82: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4797 ms total) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (690 ms) +82: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (6323 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 25 tests from 1 test suite ran. (4826 ms total) +82: [==========] 25 tests from 1 test suite ran. (6427 ms total) 82: [ PASSED ] 25 tests. -82/91 Test #82: MdrunCoordinationCouplingTests2Ranks ......... Passed 5.17 sec +82/91 Test #82: MdrunCoordinationCouplingTests2Ranks ......... Passed 6.91 sec test 83 Start 83: MdrunCoordinationConstraintsTests1Rank @@ -308230,6 +309043,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308237,8 +309052,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -308253,9 +309066,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.014 0.014 99.6 +83: Time: 0.021 0.021 99.6 83: (ns/day) (hour/ns) -83: Performance: 105.956 0.227 +83: Performance: 68.883 0.348 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308281,14 +309094,6 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -308296,6 +309101,14 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -308310,9 +309123,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.7 +83: Time: 0.011 0.011 99.6 83: (ns/day) (hour/ns) -83: Performance: 163.598 0.147 +83: Performance: 138.217 0.174 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308346,14 +309159,14 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 4. @@ -308377,9 +309190,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.011 0.011 99.8 +83: Time: 0.008 0.008 99.6 83: (ns/day) (hour/ns) -83: Performance: 134.971 0.178 +83: Performance: 174.008 0.138 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308408,12 +309221,20 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: +83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 100. @@ -308423,14 +309244,6 @@ 83: 83: 83: There were 5 NOTEs -83: -83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -308445,9 +309258,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.8 +83: Time: 0.027 0.027 99.8 83: (ns/day) (hour/ns) -83: Performance: 124.825 0.192 +83: Performance: 54.842 0.438 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -308476,6 +309289,14 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: +83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308491,14 +309312,6 @@ 83: 83: 83: There were 5 NOTEs -83: -83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -308513,9 +309326,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.7 +83: Time: 0.014 0.014 99.8 83: (ns/day) (hour/ns) -83: Performance: 118.942 0.202 +83: Performance: 103.015 0.233 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -308550,6 +309363,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308565,8 +309380,6 @@ 83: 83: 83: There were 5 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -308581,12 +309394,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.8 +83: Time: 0.012 0.012 99.7 83: (ns/day) (hour/ns) -83: Performance: 125.814 0.191 +83: Performance: 120.737 0.199 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (607 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1339 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -308613,21 +309426,21 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: This run will generate roughly 0 Mb of data +83: +83: There were 4 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -308642,9 +309455,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.013 0.013 99.8 +83: Time: 0.016 0.016 99.8 83: (ns/day) (hour/ns) -83: Performance: 116.727 0.206 +83: Performance: 91.202 0.263 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308670,21 +309483,21 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: This run will generate roughly 0 Mb of data +83: +83: There were 4 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -308699,9 +309512,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.7 +83: Time: 0.015 0.015 99.4 83: (ns/day) (hour/ns) -83: Performance: 164.947 0.146 +83: Performance: 98.044 0.245 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308735,6 +309548,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308742,8 +309557,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -308760,7 +309573,7 @@ 83: Core t (s) Wall t (s) (%) 83: Time: 0.009 0.009 99.7 83: (ns/day) (hour/ns) -83: Performance: 165.772 0.145 +83: Performance: 167.044 0.144 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308795,6 +309608,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308802,8 +309617,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -308818,9 +309631,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.013 0.013 99.8 +83: Time: 0.021 0.021 99.8 83: (ns/day) (hour/ns) -83: Performance: 109.491 0.219 +83: Performance: 69.852 0.344 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 83: @@ -308849,6 +309662,12 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: +83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -308857,12 +309676,6 @@ 83: 83: There were 4 NOTEs 83: -83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -308878,9 +309691,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.013 0.013 99.8 +83: Time: 0.019 0.019 99.8 83: (ns/day) (hour/ns) -83: Performance: 113.994 0.211 +83: Performance: 77.184 0.311 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 83: @@ -308921,9 +309734,9 @@ 83: 83: 83: -83: There were 4 NOTEs -83: 83: This run will generate roughly 0 Mb of data +83: +83: There were 4 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -308938,12 +309751,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.7 +83: Time: 0.015 0.015 99.7 83: (ns/day) (hour/ns) -83: Performance: 123.560 0.194 +83: Performance: 100.110 0.240 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (571 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1002 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -308970,14 +309783,6 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -308985,6 +309790,14 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -308999,9 +309812,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.6 +83: Time: 0.017 0.017 99.8 83: (ns/day) (hour/ns) -83: Performance: 121.059 0.198 +83: Performance: 85.177 0.282 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309039,9 +309852,9 @@ 83: 83: 83: -83: There were 4 NOTEs -83: 83: This run will generate roughly 0 Mb of data +83: +83: There were 4 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -309056,9 +309869,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.010 0.010 99.6 +83: Time: 0.009 0.009 99.4 83: (ns/day) (hour/ns) -83: Performance: 145.146 0.165 +83: Performance: 170.791 0.141 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309098,9 +309911,9 @@ 83: 83: 83: -83: There were 4 NOTEs -83: 83: This run will generate roughly 0 Mb of data +83: +83: There were 4 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -309115,9 +309928,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.6 +83: Time: 0.023 0.023 99.7 83: (ns/day) (hour/ns) -83: Performance: 160.969 0.149 +83: Performance: 64.413 0.373 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309146,21 +309959,21 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: +83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 83: -83: There were 4 NOTEs 83: -83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. 83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: +83: There were 4 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -309175,9 +309988,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.8 +83: Time: 0.020 0.020 99.7 83: (ns/day) (hour/ns) -83: Performance: 125.662 0.191 +83: Performance: 72.513 0.331 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 83: @@ -309191,19 +310004,19 @@ 83: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 83: setting nstcomm equal to nstcalcenergy for less overhead 83: -83: Generated 330891 of the 330891 non-bonded parameter combinations 83: Generating 1-4 interactions: fudge = 0.5 +83: Generated 330891 of the 330891 non-bonded parameter combinations 83: 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' +83: 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 83: NVE simulation: will use the initial temperature of 398.997 K for 83: determining the Verlet buffer size 83: -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -309235,9 +310048,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.013 0.013 99.8 +83: Time: 0.017 0.017 99.8 83: (ns/day) (hour/ns) -83: Performance: 115.742 0.207 +83: Performance: 85.571 0.280 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 83: @@ -309295,12 +310108,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.011 0.011 99.8 +83: Time: 0.017 0.017 99.8 83: (ns/day) (hour/ns) -83: Performance: 129.413 0.185 +83: Performance: 88.385 0.272 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (576 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1168 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -309328,6 +310141,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -309335,8 +310150,6 @@ 83: 83: 83: There were 3 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -309352,9 +310165,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.013 0.013 99.8 +83: Time: 0.013 0.013 99.5 83: (ns/day) (hour/ns) -83: Performance: 116.598 0.206 +83: Performance: 113.555 0.211 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309381,6 +310194,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -309388,8 +310203,6 @@ 83: 83: 83: There were 3 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -309405,9 +310218,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.7 +83: Time: 0.010 0.010 99.5 83: (ns/day) (hour/ns) -83: Performance: 178.843 0.134 +83: Performance: 142.534 0.168 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309430,6 +310243,14 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -309445,14 +310266,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -309468,9 +310281,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.7 +83: Time: 0.010 0.010 99.3 83: (ns/day) (hour/ns) -83: Performance: 164.982 0.145 +83: Performance: 151.519 0.158 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309532,9 +310345,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.017 0.017 99.8 +83: Time: 0.028 0.028 99.8 83: (ns/day) (hour/ns) -83: Performance: 87.343 0.275 +83: Performance: 52.660 0.456 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 83: @@ -309554,7 +310367,6 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: @@ -309565,6 +310377,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -309596,9 +310409,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.8 +83: Time: 0.022 0.022 99.7 83: (ns/day) (hour/ns) -83: Performance: 123.684 0.194 +83: Performance: 65.583 0.366 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 83: @@ -309634,6 +310447,8 @@ 83: 83: 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 2. @@ -309643,8 +310458,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -309660,12 +310473,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.013 0.013 99.8 +83: Time: 0.030 0.030 99.8 83: (ns/day) (hour/ns) -83: Performance: 115.851 0.207 +83: Performance: 48.933 0.490 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (567 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1193 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -309687,21 +310500,21 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: This run will generate roughly 0 Mb of data +83: +83: There were 3 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -309717,9 +310530,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.014 0.014 99.8 +83: Time: 0.017 0.017 99.8 83: (ns/day) (hour/ns) -83: Performance: 107.976 0.222 +83: Performance: 87.002 0.276 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309746,6 +310559,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -309753,8 +310568,6 @@ 83: 83: 83: There were 3 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -309770,9 +310583,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.7 +83: Time: 0.014 0.014 99.8 83: (ns/day) (hour/ns) -83: Performance: 166.714 0.144 +83: Performance: 103.366 0.232 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309795,14 +310608,6 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -309810,6 +310615,14 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -309825,9 +310638,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.010 0.010 99.7 +83: Time: 0.011 0.011 99.5 83: (ns/day) (hour/ns) -83: Performance: 152.083 0.158 +83: Performance: 138.974 0.173 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309881,9 +310694,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.013 0.013 99.7 +83: Time: 0.026 0.026 99.8 83: (ns/day) (hour/ns) -83: Performance: 116.211 0.207 +83: Performance: 56.412 0.425 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 83: @@ -309907,21 +310720,21 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: This run will generate roughly 0 Mb of data +83: +83: There were 3 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -309937,9 +310750,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.7 +83: Time: 0.018 0.018 99.8 83: (ns/day) (hour/ns) -83: Performance: 121.217 0.198 +83: Performance: 83.592 0.287 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 83: @@ -309961,14 +310774,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -309977,6 +310782,14 @@ 83: 83: There were 3 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -309993,12 +310806,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.7 +83: Time: 0.013 0.014 99.7 83: (ns/day) (hour/ns) -83: Performance: 117.730 0.204 +83: Performance: 108.507 0.221 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (569 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1143 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -310032,9 +310845,9 @@ 83: 83: 83: -83: There were 3 NOTEs -83: 83: This run will generate roughly 0 Mb of data +83: +83: There were 3 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -310050,9 +310863,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.013 0.013 99.8 +83: Time: 0.024 0.024 99.8 83: (ns/day) (hour/ns) -83: Performance: 114.639 0.209 +83: Performance: 61.844 0.388 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310103,9 +310916,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.6 +83: Time: 0.014 0.014 99.6 83: (ns/day) (hour/ns) -83: Performance: 167.471 0.143 +83: Performance: 106.583 0.225 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310134,6 +310947,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -310141,8 +310956,6 @@ 83: 83: 83: There were 3 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -310158,9 +310971,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.7 +83: Time: 0.017 0.017 99.8 83: (ns/day) (hour/ns) -83: Performance: 166.390 0.144 +83: Performance: 84.321 0.285 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310190,15 +311003,15 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: +83: This run will generate roughly 0 Mb of data 83: 83: There were 3 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -310214,9 +311027,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.8 +83: Time: 0.013 0.014 99.3 83: (ns/day) (hour/ns) -83: Performance: 118.441 0.203 +83: Performance: 108.064 0.222 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 83: @@ -310270,9 +311083,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.015 0.015 99.8 +83: Time: 0.013 0.013 99.4 83: (ns/day) (hour/ns) -83: Performance: 99.320 0.242 +83: Performance: 113.973 0.211 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 83: @@ -310326,15 +311139,15 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.025 0.025 99.9 +83: Time: 0.012 0.012 99.6 83: (ns/day) (hour/ns) -83: Performance: 59.708 0.402 +83: Performance: 122.684 0.196 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (579 ms) -83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 83: -83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr[ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1064 ms) +83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 +83: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 83: that with the Verlet scheme, nstlist has no effect on the accuracy of 83: your simulation. @@ -310383,9 +311196,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.8 +83: Time: 0.031 0.031 99.9 83: (ns/day) (hour/ns) -83: Performance: 118.578 0.202 +83: Performance: 48.085 0.499 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310412,6 +311225,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -310419,8 +311234,6 @@ 83: 83: 83: There were 3 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -310436,9 +311249,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.8 +83: Time: 0.012 0.012 99.8 83: (ns/day) (hour/ns) -83: Performance: 167.271 0.143 +83: Performance: 123.239 0.195 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310467,6 +311280,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -310482,8 +311297,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -310499,9 +311312,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.010 0.010 99.8 +83: Time: 0.013 0.013 99.8 83: (ns/day) (hour/ns) -83: Performance: 149.435 0.161 +83: Performance: 108.945 0.220 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310530,6 +311343,8 @@ 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr +83: This run will generate roughly 0 Mb of data 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -310537,7 +311352,7 @@ 83: 83: 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +83: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 100. 83: Note that this will require additional global communication steps, @@ -310546,8 +311361,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -310563,9 +311376,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.8 +83: Time: 0.012 0.012 99.6 83: (ns/day) (hour/ns) -83: Performance: 122.319 0.196 +83: Performance: 118.146 0.203 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 83: @@ -310601,6 +311414,8 @@ 83: 83: 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 100. @@ -310610,8 +311425,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -310627,9 +311440,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.8 +83: Time: 0.030 0.030 99.8 83: (ns/day) (hour/ns) -83: Performance: 123.459 0.194 +83: Performance: 49.366 0.486 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 83: @@ -310665,7 +311478,9 @@ 83: 83: 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr +83: This run will generate roughly 0 Mb of data +83: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 100. 83: Note that this will require additional global communication steps, @@ -310674,8 +311489,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -310691,15 +311504,15 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.8 +83: Time: 0.013 0.013 99.6 83: (ns/day) (hour/ns) -83: Performance: 119.142 0.201 +83: Performance: 114.624 0.209 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (571 ms) -83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 83: -83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr[ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (911 ms) +83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 +83: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 83: that with the Verlet scheme, nstlist has no effect on the accuracy of 83: your simulation. @@ -310724,15 +311537,15 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: +83: 83: There were 3 NOTEs +83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -310748,9 +311561,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.8 +83: Time: 0.012 0.013 99.7 83: (ns/day) (hour/ns) -83: Performance: 118.468 0.203 +83: Performance: 117.159 0.205 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310771,21 +311584,21 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: This run will generate roughly 0 Mb of data +83: +83: There were 3 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -310801,9 +311614,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.7 +83: Time: 0.020 0.020 99.8 83: (ns/day) (hour/ns) -83: Performance: 168.207 0.143 +83: Performance: 75.163 0.319 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310856,9 +311669,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.8 +83: Time: 0.015 0.015 99.8 83: (ns/day) (hour/ns) -83: Performance: 174.590 0.137 +83: Performance: 98.762 0.243 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310882,6 +311695,12 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -310890,12 +311709,6 @@ 83: 83: There were 3 NOTEs 83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -310912,9 +311725,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.8 +83: Time: 0.016 0.016 99.8 83: (ns/day) (hour/ns) -83: Performance: 126.660 0.189 +83: Performance: 93.829 0.256 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 83: @@ -310936,6 +311749,14 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -310945,14 +311766,6 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -310968,9 +311781,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.013 0.013 99.8 +83: Time: 0.016 0.016 99.8 83: (ns/day) (hour/ns) -83: Performance: 115.831 0.207 +83: Performance: 90.245 0.266 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 83: @@ -310990,9 +311803,9 @@ 83: Generated 330891 of the 330891 1-4 parameter combinations 83: 83: Excluding 2 bonded neighbours molecule type 'SOL' -83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: Number of degrees of freedom in T-Coupling group System is 27.00 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: @@ -311024,12 +311837,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.013 0.013 99.8 +83: Time: 0.012 0.012 99.6 83: (ns/day) (hour/ns) -83: Performance: 110.770 0.217 +83: Performance: 122.188 0.196 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (567 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1033 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -311081,9 +311894,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.013 0.013 99.8 +83: Time: 0.012 0.012 99.7 83: (ns/day) (hour/ns) -83: Performance: 114.573 0.209 +83: Performance: 123.380 0.195 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311108,17 +311921,17 @@ 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: -83: -83: There were 3 NOTEs +83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: +83: There were 3 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -311134,9 +311947,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.008 99.7 +83: Time: 0.009 0.009 99.6 83: (ns/day) (hour/ns) -83: Performance: 187.093 0.128 +83: Performance: 165.719 0.145 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311189,9 +312002,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.009 0.009 99.7 +83: Time: 0.008 0.008 99.6 83: (ns/day) (hour/ns) -83: Performance: 171.514 0.140 +83: Performance: 186.894 0.128 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311221,14 +312034,14 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: +83: This run will generate roughly 0 Mb of data +83: 83: There were 3 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -311245,9 +312058,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.8 +83: Time: 0.017 0.017 99.8 83: (ns/day) (hour/ns) -83: Performance: 126.725 0.189 +83: Performance: 85.291 0.281 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 83: @@ -311301,9 +312114,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.011 0.011 99.7 +83: Time: 0.017 0.017 99.8 83: (ns/day) (hour/ns) -83: Performance: 128.805 0.186 +83: Performance: 88.800 0.270 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 83: @@ -311333,14 +312146,14 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: +83: This run will generate roughly 0 Mb of data +83: 83: There were 3 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -311357,12 +312170,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.8 +83: Time: 0.015 0.015 99.8 83: (ns/day) (hour/ns) -83: Performance: 121.159 0.198 +83: Performance: 99.449 0.241 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (575 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (924 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -311418,9 +312231,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.016 0.016 99.8 +83: Time: 0.023 0.023 99.9 83: (ns/day) (hour/ns) -83: Performance: 93.660 0.256 +83: Performance: 64.724 0.371 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311452,8 +312265,6 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -311461,6 +312272,8 @@ 83: 83: 83: There were 4 NOTEs +83: +83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -311475,9 +312288,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.8 +83: Time: 0.017 0.017 99.8 83: (ns/day) (hour/ns) -83: Performance: 120.268 0.200 +83: Performance: 87.312 0.275 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311511,14 +312324,14 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 4. @@ -311542,9 +312355,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.015 0.015 99.8 +83: Time: 0.017 0.017 99.9 83: (ns/day) (hour/ns) -83: Performance: 95.015 0.253 +83: Performance: 88.408 0.271 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311579,14 +312392,14 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 100. @@ -311610,9 +312423,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.018 0.018 99.9 +83: Time: 0.013 0.013 99.9 83: (ns/day) (hour/ns) -83: Performance: 82.015 0.293 +83: Performance: 111.258 0.216 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 83: @@ -311639,14 +312452,6 @@ 83: determining the Verlet buffer size 83: 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -311663,6 +312468,14 @@ 83: 83: There were 5 NOTEs 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -311678,9 +312491,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.021 0.021 99.8 +83: Time: 0.026 0.026 99.9 83: (ns/day) (hour/ns) -83: Performance: 69.118 0.347 +83: Performance: 55.850 0.430 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 83: @@ -311709,6 +312522,14 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: +83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -311724,14 +312545,6 @@ 83: 83: 83: There were 5 NOTEs -83: -83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -311746,12 +312559,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.018 0.018 99.9 +83: Time: 0.028 0.028 99.9 83: (ns/day) (hour/ns) -83: Performance: 80.177 0.299 +83: Performance: 52.505 0.457 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (606 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (990 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -311784,6 +312597,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -311791,8 +312606,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -311807,9 +312620,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.016 0.016 99.8 +83: Time: 0.032 0.032 99.9 83: (ns/day) (hour/ns) -83: Performance: 90.890 0.264 +83: Performance: 45.933 0.522 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311847,9 +312660,9 @@ 83: 83: 83: -83: There were 4 NOTEs -83: 83: This run will generate roughly 0 Mb of data +83: +83: There were 4 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -311864,9 +312677,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.8 +83: Time: 0.013 0.013 99.6 83: (ns/day) (hour/ns) -83: Performance: 122.892 0.195 +83: Performance: 115.958 0.207 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311900,6 +312713,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -311907,8 +312722,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -311923,9 +312736,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.011 0.011 99.8 +83: Time: 0.021 0.021 99.8 83: (ns/day) (hour/ns) -83: Performance: 131.261 0.183 +83: Performance: 69.267 0.346 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311954,12 +312767,6 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -311968,6 +312775,12 @@ 83: 83: This run will generate roughly 0 Mb of data 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: There were 4 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -311983,9 +312796,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.017 0.017 99.8 +83: Time: 0.027 0.027 99.9 83: (ns/day) (hour/ns) -83: Performance: 85.061 0.282 +83: Performance: 53.595 0.448 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 83: @@ -312043,9 +312856,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.015 0.015 99.8 +83: Time: 0.019 0.019 99.9 83: (ns/day) (hour/ns) -83: Performance: 98.546 0.244 +83: Performance: 77.746 0.309 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 83: @@ -312074,14 +312887,6 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -312089,6 +312894,14 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -312103,12 +312916,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.015 0.015 99.8 +83: Time: 0.025 0.025 99.9 83: (ns/day) (hour/ns) -83: Performance: 98.607 0.243 +83: Performance: 59.456 0.404 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (587 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1218 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -312136,6 +312949,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -312143,8 +312958,6 @@ 83: 83: 83: There were 3 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -312160,9 +312973,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.015 0.015 99.7 +83: Time: 0.019 0.019 99.8 83: (ns/day) (hour/ns) -83: Performance: 97.146 0.247 +83: Performance: 75.932 0.316 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312213,9 +313026,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.8 +83: Time: 0.016 0.016 99.8 83: (ns/day) (hour/ns) -83: Performance: 125.816 0.191 +83: Performance: 91.892 0.261 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -312242,13 +313055,15 @@ 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: COM removal frequency is set to (5). @@ -312259,8 +313074,6 @@ 83: 83: 83: There were 4 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -312276,9 +313089,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.8 +83: Time: 0.019 0.019 99.8 83: (ns/day) (hour/ns) -83: Performance: 124.903 0.192 +83: Performance: 76.103 0.315 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -312308,8 +313121,6 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -312325,6 +313136,8 @@ 83: 83: 83: There were 4 NOTEs +83: +83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -312340,9 +313153,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.019 0.019 99.9 +83: Time: 0.020 0.020 99.9 83: (ns/day) (hour/ns) -83: Performance: 77.472 0.310 +83: Performance: 73.357 0.327 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 83: @@ -312372,8 +313185,6 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -312389,6 +313200,8 @@ 83: 83: 83: There were 4 NOTEs +83: +83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -312404,9 +313217,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.015 0.015 99.8 +83: Time: 0.020 0.020 99.8 83: (ns/day) (hour/ns) -83: Performance: 95.466 0.251 +83: Performance: 73.267 0.328 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 83: @@ -312436,14 +313249,14 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 2. @@ -312468,12 +313281,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.016 0.016 99.8 +83: Time: 0.017 0.018 99.8 83: (ns/day) (hour/ns) -83: Performance: 93.141 0.258 +83: Performance: 83.856 0.286 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (584 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1127 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -312501,8 +313314,6 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -312510,6 +313321,8 @@ 83: 83: 83: There were 3 NOTEs +83: +83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -312525,9 +313338,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.016 0.016 99.8 +83: Time: 0.017 0.017 99.6 83: (ns/day) (hour/ns) -83: Performance: 91.831 0.261 +83: Performance: 83.957 0.286 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312552,15 +313365,15 @@ 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data 83: 83: There were 3 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -312578,9 +313391,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.012 99.8 +83: Time: 0.018 0.018 99.8 83: (ns/day) (hour/ns) -83: Performance: 123.981 0.194 +83: Performance: 80.978 0.296 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -312609,6 +313422,8 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -312616,8 +313431,6 @@ 83: 83: 83: There were 3 NOTEs -83: -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -312633,9 +313446,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.011 0.011 99.8 +83: Time: 0.018 0.019 99.7 83: (ns/day) (hour/ns) -83: Performance: 130.289 0.184 +83: Performance: 79.313 0.303 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -312665,8 +313478,6 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -312674,6 +313485,8 @@ 83: 83: 83: There were 3 NOTEs +83: +83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -312689,9 +313502,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.015 0.015 99.8 +83: Time: 0.018 0.018 99.8 83: (ns/day) (hour/ns) -83: Performance: 95.559 0.251 +83: Performance: 80.196 0.299 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 83: @@ -312715,14 +313528,6 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -312730,6 +313535,14 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -312745,9 +313558,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.016 0.016 99.8 +83: Time: 0.021 0.021 99.8 83: (ns/day) (hour/ns) -83: Performance: 92.062 0.261 +83: Performance: 69.596 0.345 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 83: @@ -312771,21 +313584,21 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: 83: 83: There were 3 NOTEs -83: This run will generate roughly 0 Mb of data 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -312801,18 +313614,18 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.015 0.015 99.8 +83: Time: 0.020 0.020 99.8 83: (ns/day) (hour/ns) -83: Performance: 100.278 0.239 +83: Performance: 72.555 0.331 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (583 ms) -83: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (7546 ms total) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1180 ms) +83: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (14299 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 13 tests from 1 test suite ran. (7566 ms total) +83: [==========] 13 tests from 1 test suite ran. (14330 ms total) 83: [ PASSED ] 13 tests. -83/91 Test #83: MdrunCoordinationConstraintsTests1Rank ....... Passed 7.91 sec +83/91 Test #83: MdrunCoordinationConstraintsTests1Rank ....... Passed 14.76 sec test 84 Start 84: MdrunCoordinationConstraintsTests2Ranks @@ -312848,14 +313661,6 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -312863,6 +313668,14 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -312882,18 +313695,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.7%. +84: Average load imbalance: 0.8%. 84: The balanceable part of the MD step is 50%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.9%. +84: Part of the total run time spent waiting due to load imbalance: 0.4%. 84: 84: 84: NOTE: 49 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.026 0.013 199.4 +84: Time: 0.044 0.022 199.5 84: (ns/day) (hour/ns) -84: Performance: 114.758 0.209 +84: Performance: 67.295 0.357 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312919,6 +313732,12 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: +84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -312927,12 +313746,6 @@ 84: 84: There were 4 NOTEs 84: -84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -312953,23 +313766,23 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 3.4%. -84: The balanceable part of the MD step is 42%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 1.4%. +84: Average load imbalance: 1.3%. +84: The balanceable part of the MD step is 5%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.1%. 84: 84: 84: NOTE: 48 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.016 0.008 199.1 +84: Time: 0.025 0.013 199.4 84: (ns/day) (hour/ns) -84: Performance: 179.215 0.134 +84: Performance: 115.508 0.208 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313000,11 +313813,13 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: +84: This run will generate roughly 0 Mb of data 84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (5). @@ -313015,8 +313830,6 @@ 84: 84: 84: There were 5 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -313036,23 +313849,23 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 3.0%. -84: The balanceable part of the MD step is 37%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 1.1%. +84: Average load imbalance: 1.0%. +84: The balanceable part of the MD step is 36%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.4%. 84: 84: 84: NOTE: 49 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.009 199.3 +84: Time: 0.026 0.013 199.4 84: (ns/day) (hour/ns) -84: Performance: 167.827 0.143 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +84: Performance: 112.903 0.213 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Last energy frame read 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313080,18 +313893,18 @@ 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstrSet rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. @@ -313119,22 +313932,22 @@ 84: 84: 84: Dynamic load balancing report: -84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 2.4%. -84: The balanceable part of the MD step is 32%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.8%. +84: DLB got disabled because it was unsuitable to use. +84: Average load imbalance: 6.3%. +84: The balanceable part of the MD step is 35%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 2.2%. 84: 84: 84: NOTE: 49 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.024 0.012 199.4 +84: Time: 0.034 0.017 199.4 84: (ns/day) (hour/ns) -84: Performance: 123.956 0.194 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +84: Performance: 86.172 0.279 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -313174,6 +313987,8 @@ 84: 84: 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. @@ -313183,8 +313998,6 @@ 84: 84: 84: There were 5 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -313203,19 +314016,19 @@ 84: 84: 84: Dynamic load balancing report: -84: DLB got disabled because it was unsuitable to use. -84: Average load imbalance: 5.7%. -84: The balanceable part of the MD step is 35%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 2.0%. +84: DLB was off during the run due to low measured imbalance. +84: Average load imbalance: 2.2%. +84: The balanceable part of the MD step is 36%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.8%. 84: 84: 84: NOTE: 49 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.031 0.016 199.3 +84: Time: 0.030 0.015 199.4 84: (ns/day) (hour/ns) -84: Performance: 94.199 0.255 +84: Performance: 98.355 0.244 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -313252,8 +314065,6 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -313269,6 +314080,8 @@ 84: 84: 84: There were 5 NOTEs +84: +84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -313288,23 +314101,23 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 2.7%. -84: The balanceable part of the MD step is 33%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.9%. +84: Average load imbalance: 2.1%. +84: The balanceable part of the MD step is 36%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.8%. 84: 84: 84: NOTE: 49 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.012 199.4 +84: Time: 0.023 0.012 199.3 84: (ns/day) (hour/ns) -84: Performance: 127.339 0.188 +84: Performance: 127.351 0.188 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (579 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1246 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -313329,6 +314142,14 @@ 84: determining the Verlet buffer size 84: 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -313338,14 +314159,6 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -313365,18 +314178,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.2%. -84: The balanceable part of the MD step is 51%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.6%. +84: Average load imbalance: 0.6%. +84: The balanceable part of the MD step is 49%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.3%. 84: 84: 84: NOTE: 49 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.013 199.1 +84: Time: 0.036 0.018 199.5 84: (ns/day) (hour/ns) -84: Performance: 115.641 0.208 +84: Performance: 80.286 0.299 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313406,17 +314219,17 @@ 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: -84: -84: There were 4 NOTEs +84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: +84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -313436,23 +314249,23 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.8%. -84: The balanceable part of the MD step is 44%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.8%. +84: Average load imbalance: 1.0%. +84: The balanceable part of the MD step is 47%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.5%. 84: 84: -84: NOTE: 48 % of the run time was spent communicating energies, +84: NOTE: 49 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.016 0.008 199.1 +84: Time: 0.026 0.013 199.2 84: (ns/day) (hour/ns) -84: Performance: 180.340 0.133 +84: Performance: 112.824 0.213 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313477,6 +314290,12 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: +84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -313485,12 +314304,6 @@ 84: 84: There were 4 NOTEs 84: -84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -313511,22 +314324,22 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 2.7%. +84: Average load imbalance: 1.9%. 84: The balanceable part of the MD step is 42%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 1.1%. +84: Part of the total run time spent waiting due to load imbalance: 0.8%. 84: 84: -84: NOTE: 48 % of the run time was spent communicating energies, +84: NOTE: 49 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.009 198.3 +84: Time: 0.025 0.013 199.3 84: (ns/day) (hour/ns) -84: Performance: 171.063 0.140 +84: Performance: 115.260 0.208 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -84: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313553,21 +314366,21 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: 84: This run will generate roughly 0 Mb of data +84: +84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -313587,18 +314400,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 4.1%. -84: The balanceable part of the MD step is 41%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 1.7%. +84: Average load imbalance: 1.6%. +84: The balanceable part of the MD step is 40%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.6%. 84: 84: 84: NOTE: 49 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.012 199.0 +84: Time: 0.030 0.015 199.5 84: (ns/day) (hour/ns) -84: Performance: 118.061 0.203 +84: Performance: 96.158 0.250 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -313629,14 +314442,6 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -313644,6 +314449,14 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -313662,19 +314475,19 @@ 84: 84: 84: Dynamic load balancing report: -84: DLB got disabled because it was unsuitable to use. -84: Average load imbalance: 6.3%. -84: The balanceable part of the MD step is 41%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 2.6%. +84: DLB was off during the run due to low measured imbalance. +84: Average load imbalance: 1.5%. +84: The balanceable part of the MD step is 31%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.5%. 84: 84: 84: NOTE: 49 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.011 199.1 +84: Time: 0.037 0.018 199.5 84: (ns/day) (hour/ns) -84: Performance: 129.528 0.185 +84: Performance: 79.608 0.301 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -313739,23 +314552,23 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 4.6%. -84: The balanceable part of the MD step is 38%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 1.8%. +84: Average load imbalance: 2.2%. +84: The balanceable part of the MD step is 30%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.7%. 84: 84: 84: NOTE: 49 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.026 0.013 199.4 +84: Time: 0.031 0.016 199.4 84: (ns/day) (hour/ns) -84: Performance: 112.295 0.214 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +84: Performance: 94.442 0.254 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (606 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1207 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -313794,9 +314607,9 @@ 84: 84: 84: -84: There were 4 NOTEs -84: 84: This run will generate roughly 0 Mb of data +84: +84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -313816,18 +314629,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 2.2%. -84: The balanceable part of the MD step is 47%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 1.0%. +84: Average load imbalance: 0.9%. +84: The balanceable part of the MD step is 50%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.4%. 84: 84: 84: NOTE: 49 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.028 0.014 199.5 +84: Time: 0.033 0.017 199.5 84: (ns/day) (hour/ns) -84: Performance: 105.351 0.228 +84: Performance: 88.869 0.270 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313851,6 +314664,14 @@ 84: determining the Verlet buffer size 84: 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -313860,14 +314681,6 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -313887,23 +314700,32 @@ 84: 84: Dynamic load balancing report: 84: DLB got disabled because it was unsuitable to use. -84: Average load imbalance: 4.7%. -84: The balanceable part of the MD step is 43%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 2.0%. +84: Average load imbalance: 31.3%. +84: The balanceable part of the MD step is 56%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 17.7%. 84: +84: NOTE: 17.7 % of the available CPU time was lost due to load imbalance +84: in the domain decomposition. +84: You can consider manually changing the decomposition (option -dd); +84: e.g. by using fewer domains along the box dimension in which there is +84: considerable inhomogeneity in the simulated system. +84: +84: NOTE: 11 % of the run time was spent in domain decomposition, +84: 0 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) 84: -84: NOTE: 48 % of the run time was spent communicating energies, +84: NOTE: 45 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.009 199.1 +84: Time: 0.271 0.136 199.9 84: (ns/day) (hour/ns) -84: Performance: 172.544 0.139 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +84: Performance: 10.826 2.217 +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +84: eriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313934,8 +314756,6 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -313943,6 +314763,8 @@ 84: 84: 84: There were 4 NOTEs +84: +84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -313962,23 +314784,23 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 4.5%. -84: The balanceable part of the MD step is 38%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 1.7%. +84: Average load imbalance: 1.9%. +84: The balanceable part of the MD step is 34%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.6%. 84: 84: 84: NOTE: 48 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.009 199.2 +84: Time: 0.028 0.014 199.4 84: (ns/day) (hour/ns) -84: Performance: 170.950 0.140 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +84: Performance: 104.663 0.229 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314010,6 +314832,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -314017,8 +314841,6 @@ 84: 84: 84: There were 4 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -314037,19 +314859,19 @@ 84: 84: 84: Dynamic load balancing report: -84: DLB got disabled because it was unsuitable to use. -84: Average load imbalance: 6.1%. -84: The balanceable part of the MD step is 40%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 2.4%. +84: DLB was off during the run due to low measured imbalance. +84: Average load imbalance: 0.4%. +84: The balanceable part of the MD step is 42%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.2%. 84: 84: 84: NOTE: 49 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.029 0.014 199.4 +84: Time: 0.030 0.015 199.3 84: (ns/day) (hour/ns) -84: Performance: 102.162 0.235 +84: Performance: 96.579 0.249 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file @@ -314092,9 +314914,9 @@ 84: 84: 84: -84: There were 4 NOTEs -84: 84: This run will generate roughly 0 Mb of data +84: +84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -314113,22 +314935,20 @@ 84: 84: 84: Dynamic load balancing report: -84: DLB got disabled because it was unsuitable to use. -84: Average load imbalance: 5.1%. +84: DLB was off during the run due to low measured imbalance. +84: Average load imbalance: 1.5%. 84: The balanceable part of the MD step is 41%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 2.1%. +84: Part of the total run time spent waiting due to load imbalance: 0.6%. 84: 84: 84: NOTE: 49 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.024 0.012 199.3 +84: Time: 0.033 0.016 199.3 84: (ns/day) (hour/ns) -84: Performance: 120.682 0.199 +84: Performance: 89.323 0.269 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -314141,6 +314961,8 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 84: @@ -314189,24 +315011,24 @@ 84: 84: 84: Dynamic load balancing report: -84: DLB got disabled because it was unsuitable to use. -84: Average load imbalance: 4.9%. -84: The balanceable part of the MD step is 42%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 2.1%. +84: DLB was off during the run due to low measured imbalance. +84: Average load imbalance: 2.0%. +84: The balanceable part of the MD step is 40%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.8%. 84: 84: 84: NOTE: 49 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.013 199.3 +84: Time: 0.046 0.023 199.5 84: (ns/day) (hour/ns) -84: Performance: 115.342 0.208 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +84: Performance: 63.540 0.378 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (566 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1326 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -314261,9 +315083,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.030 0.015 199.4 +84: Time: 0.033 0.017 199.3 84: (ns/day) (hour/ns) -84: Performance: 98.501 0.244 +84: Performance: 87.609 0.274 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314317,14 +315139,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.009 198.6 +84: Time: 0.030 0.015 199.1 84: (ns/day) (hour/ns) -84: Performance: 171.042 0.140 +84: Performance: 96.603 0.248 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314344,6 +315166,12 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -314360,12 +315188,6 @@ 84: 84: There were 4 NOTEs 84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -314385,14 +315207,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.009 198.3 +84: Time: 0.017 0.008 199.0 84: (ns/day) (hour/ns) -84: Performance: 163.990 0.146 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +84: Performance: 174.011 0.138 +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +84: eriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314425,6 +315247,8 @@ 84: 84: 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. @@ -314434,8 +315258,6 @@ 84: 84: 84: There were 4 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -314454,12 +315276,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.013 199.0 +84: Time: 0.032 0.016 199.3 84: (ns/day) (hour/ns) -84: Performance: 114.954 0.209 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +84: Performance: 91.665 0.262 +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +84: eriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -314482,12 +315304,6 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -314504,6 +315320,12 @@ 84: 84: There were 4 NOTEs 84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -314523,12 +315345,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.012 199.2 +84: Time: 0.032 0.016 199.5 84: (ns/day) (hour/ns) -84: Performance: 118.309 0.203 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +84: Performance: 91.673 0.262 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -314557,6 +315379,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -314572,8 +315396,6 @@ 84: 84: 84: There were 4 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -314592,14 +315414,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.013 199.4 +84: Time: 0.034 0.017 199.3 84: (ns/day) (hour/ns) -84: Performance: 116.309 0.206 +84: Performance: 85.105 0.282 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (570 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1196 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -314621,14 +315443,6 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -314636,6 +315450,14 @@ 84: 84: 84: There were 3 NOTEs +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -314654,9 +315476,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.028 0.014 199.4 +84: Time: 0.031 0.015 199.2 84: (ns/day) (hour/ns) -84: Performance: 103.059 0.233 +84: Performance: 95.858 0.250 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314677,21 +315499,21 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: 84: This run will generate roughly 0 Mb of data +84: +84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -314710,14 +315532,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.022 0.011 198.8 +84: Time: 0.029 0.014 199.3 84: (ns/day) (hour/ns) -84: Performance: 133.257 0.180 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +84: Performance: 101.585 0.236 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314739,11 +315561,6 @@ 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -314752,6 +315569,11 @@ 84: 84: 84: There were 3 NOTEs +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -314770,14 +315592,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.009 199.1 +84: Time: 0.026 0.013 199.3 84: (ns/day) (hour/ns) -84: Performance: 164.783 0.146 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +84: Performance: 111.303 0.216 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314804,14 +315626,14 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: +84: This run will generate roughly 0 Mb of data +84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -314831,13 +315653,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.028 0.014 199.0 +84: Time: 0.034 0.017 199.5 84: (ns/day) (hour/ns) -84: Performance: 105.591 0.227 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +84: Performance: 85.876 0.279 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314849,6 +315669,8 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 84: @@ -314865,14 +315687,14 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: +84: This run will generate roughly 0 Mb of data +84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -314891,13 +315713,16 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 8 % of the run time was spent communicating energies, +84: you might want to increase some nst* mdp options +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.013 199.4 +84: Time: 0.035 0.018 199.4 84: (ns/day) (hour/ns) -84: Performance: 110.193 0.218 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +84: Performance: 82.915 0.289 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -314926,14 +315751,14 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: +84: This run will generate roughly 0 Mb of data +84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -314953,14 +315778,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.044 0.022 199.5 +84: Time: 0.040 0.020 199.4 84: (ns/day) (hour/ns) -84: Performance: 66.879 0.359 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +84: Performance: 72.572 0.331 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (592 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1087 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -314982,21 +315807,21 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: -84: There were 3 NOTEs +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: +84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -315015,9 +315840,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.028 0.014 199.2 +84: Time: 0.033 0.016 199.2 84: (ns/day) (hour/ns) -84: Performance: 105.148 0.228 +84: Performance: 89.458 0.268 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315034,9 +315859,9 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -315071,14 +315896,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.009 199.1 +84: Time: 0.027 0.014 199.0 84: (ns/day) (hour/ns) -84: Performance: 163.472 0.147 +84: Performance: 107.507 0.223 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315102,17 +315927,17 @@ 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstrNote that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +84: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: 84: There were 3 NOTEs +84: +84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -315131,14 +315956,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.009 199.1 +84: Time: 0.029 0.015 199.3 84: (ns/day) (hour/ns) -84: Performance: 167.444 0.143 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +84: Performance: 100.462 0.239 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315149,8 +315972,10 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Generated 330891 of the 330891 non-bonded parameter combinations -84: Generating 1-4 interactions: fudge = 0.5 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generating 1-4 interactions: fudge = 0.5 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: @@ -315165,15 +315990,15 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: +84: 84: There were 3 NOTEs +84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -315191,13 +316016,16 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 7 % of the run time was spent communicating energies, +84: you might want to increase some nst* mdp options +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.013 199.4 +84: Time: 0.034 0.017 199.2 84: (ns/day) (hour/ns) -84: Performance: 110.389 0.217 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +84: Performance: 86.283 0.278 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -315252,13 +316080,15 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 20 % of the run time was spent in domain decomposition, +84: 0 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.030 0.015 199.3 +84: Time: 0.031 0.016 199.3 84: (ns/day) (hour/ns) -84: Performance: 96.939 0.248 +84: Performance: 93.557 0.257 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -315271,6 +316101,8 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 84: @@ -315281,6 +316113,12 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -315289,12 +316127,6 @@ 84: 84: There were 3 NOTEs 84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -315314,14 +316146,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.013 199.3 +84: Time: 0.033 0.016 199.1 84: (ns/day) (hour/ns) -84: Performance: 117.427 0.204 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +84: Performance: 89.457 0.268 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (578 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1220 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -315376,9 +316208,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.028 0.014 199.5 +84: Time: 0.035 0.018 199.6 84: (ns/day) (hour/ns) -84: Performance: 105.862 0.227 +84: Performance: 83.012 0.289 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315397,6 +316229,14 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -315406,14 +316246,6 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -315432,14 +316264,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.020 0.010 199.4 +84: Time: 0.032 0.016 199.1 84: (ns/day) (hour/ns) -84: Performance: 145.170 0.165 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +84: Performance: 92.392 0.260 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315457,16 +316289,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -315482,6 +316304,16 @@ 84: 84: 84: There were 4 NOTEs +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -315500,14 +316332,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.019 0.009 199.3 +84: Time: 0.031 0.016 199.3 84: (ns/day) (hour/ns) -84: Performance: 155.104 0.155 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +84: Performance: 94.525 0.254 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 eriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315569,12 +316401,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.024 0.012 199.5 +84: Time: 0.042 0.021 199.5 84: (ns/day) (hour/ns) -84: Performance: 119.836 0.200 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +84: Performance: 69.486 0.345 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -315603,6 +316435,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -315618,8 +316452,6 @@ 84: 84: 84: There were 4 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -315638,9 +316470,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.012 199.5 +84: Time: 0.021 0.011 198.8 84: (ns/day) (hour/ns) -84: Performance: 118.446 0.203 +84: Performance: 135.878 0.177 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file @@ -315707,14 +316539,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.012 199.4 +84: Time: 0.039 0.020 199.6 84: (ns/day) (hour/ns) -84: Performance: 119.179 0.201 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +84: Performance: 75.210 0.319 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (567 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1288 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -315748,9 +316580,9 @@ 84: 84: 84: -84: There were 3 NOTEs -84: 84: This run will generate roughly 0 Mb of data +84: +84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -315769,9 +316601,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.013 199.3 +84: Time: 0.034 0.017 199.5 84: (ns/day) (hour/ns) -84: Performance: 110.004 0.218 +84: Performance: 86.923 0.276 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315798,14 +316630,14 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: +84: This run will generate roughly 0 Mb of data +84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -315825,14 +316657,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.019 0.010 199.3 +84: Time: 0.029 0.014 199.4 84: (ns/day) (hour/ns) -84: Performance: 153.464 0.156 +84: Performance: 102.221 0.235 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315842,8 +316672,10 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Generated 330891 of the 330891 non-bonded parameter combinations -84: Generating 1-4 interactions: fudge = 0.5 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generating 1-4 interactions: fudge = 0.5 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: @@ -315858,14 +316690,14 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: +84: This run will generate roughly 0 Mb of data +84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -315885,14 +316717,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.009 199.2 +84: Time: 0.030 0.015 199.4 84: (ns/day) (hour/ns) -84: Performance: 164.797 0.146 +84: Performance: 96.636 0.248 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315903,8 +316733,10 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Generated 330891 of the 330891 non-bonded parameter combinations -84: Generating 1-4 interactions: fudge = 0.5 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generating 1-4 interactions: fudge = 0.5 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: @@ -315919,8 +316751,6 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -315928,6 +316758,8 @@ 84: 84: 84: There were 3 NOTEs +84: +84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -315945,14 +316777,15 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 15 % of the run time was spent communicating energies, +84: you might want to increase some nst* mdp options +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.013 199.4 +84: Time: 0.053 0.027 199.6 84: (ns/day) (hour/ns) -84: Performance: 116.988 0.205 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +84: Performance: 54.860 0.437 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315964,6 +316797,8 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 84: @@ -315980,8 +316815,6 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -315989,6 +316822,8 @@ 84: 84: 84: There were 3 NOTEs +84: +84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -316007,12 +316842,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.030 0.015 199.4 +84: Time: 0.032 0.016 199.3 84: (ns/day) (hour/ns) -84: Performance: 98.245 0.244 +84: Performance: 91.672 0.262 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -316025,6 +316858,8 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 84: @@ -316035,21 +316870,21 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: 84: This run will generate roughly 0 Mb of data +84: +84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -316068,14 +316903,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.026 0.013 199.4 +84: Time: 0.031 0.016 199.3 84: (ns/day) (hour/ns) -84: Performance: 112.163 0.214 +84: Performance: 93.408 0.257 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (569 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1130 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -316103,6 +316938,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -316110,8 +316947,6 @@ 84: 84: 84: There were 3 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -316130,9 +316965,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.013 199.3 +84: Time: 0.031 0.016 199.2 84: (ns/day) (hour/ns) -84: Performance: 116.129 0.207 +84: Performance: 94.181 0.255 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316165,9 +317000,9 @@ 84: 84: 84: -84: There were 3 NOTEs -84: 84: This run will generate roughly 0 Mb of data +84: +84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -316186,14 +317021,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.019 0.009 199.1 +84: Time: 0.020 0.010 199.1 84: (ns/day) (hour/ns) -84: Performance: 155.685 0.154 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +84: Performance: 144.831 0.166 +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 eriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316219,15 +317054,15 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: +84: This run will generate roughly 0 Mb of data 84: 84: There were 3 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -316246,14 +317081,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.019 0.009 199.1 +84: Time: 0.026 0.013 199.4 84: (ns/day) (hour/ns) -84: Performance: 154.629 0.155 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +84: Performance: 110.554 0.217 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316274,14 +317109,6 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -316289,6 +317116,14 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -316307,9 +317142,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.012 199.3 +84: Time: 0.024 0.012 199.3 84: (ns/day) (hour/ns) -84: Performance: 118.578 0.202 +84: Performance: 122.240 0.196 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file @@ -316341,14 +317176,14 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: +84: This run will generate roughly 0 Mb of data +84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -316368,12 +317203,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.013 199.4 +84: Time: 0.030 0.015 199.4 84: (ns/day) (hour/ns) -84: Performance: 115.452 0.208 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +84: Performance: 96.213 0.249 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -316402,13 +317237,13 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: +84: This run will generate roughly 0 Mb of data 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -316429,14 +317264,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.013 199.4 +84: Time: 0.029 0.015 199.4 84: (ns/day) (hour/ns) -84: Performance: 116.585 0.206 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +84: Performance: 101.143 0.237 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (582 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (998 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -316497,15 +317332,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 2.3%. -84: The balanceable part of the MD step is 54%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 1.2%. +84: Average load imbalance: 2.5%. +84: The balanceable part of the MD step is 9%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.2%. +84: 84: +84: NOTE: 17 % of the run time was spent communicating energies, +84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.034 0.017 199.0 +84: Time: 0.049 0.025 199.2 84: (ns/day) (hour/ns) -84: Performance: 84.966 0.282 +84: Performance: 59.406 0.404 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316529,14 +317367,6 @@ 84: determining the Verlet buffer size 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -316545,6 +317375,14 @@ 84: 84: There were 4 NOTEs 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -316565,20 +317403,23 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.5%. -84: The balanceable part of the MD step is 53%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.8%. +84: Average load imbalance: 1.6%. +84: The balanceable part of the MD step is 55%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.9%. +84: 84: +84: NOTE: 43 % of the run time was spent communicating energies, +84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.026 0.013 198.3 +84: Time: 0.073 0.048 151.2 84: (ns/day) (hour/ns) -84: Performance: 111.800 0.215 +84: Performance: 30.322 0.792 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +84: Reading energy frame 0 time 0.000 eriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316645,20 +317486,23 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 3.9%. -84: The balanceable part of the MD step is 44%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 1.7%. +84: Average load imbalance: 2.4%. +84: The balanceable part of the MD step is 47%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 1.1%. +84: 84: +84: NOTE: 6 % of the run time was spent communicating energies, +84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.013 198.7 +84: Time: 0.042 0.021 198.8 84: (ns/day) (hour/ns) -84: Performance: 115.254 0.208 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +84: Performance: 69.273 0.346 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +84: eriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316670,7 +317514,7 @@ 84: setting nstcomm equal to nstcalcenergy for less overhead 84: 84: Generated 330891 of the 330891 non-bonded parameter combinations -84: Generating 1-4 interactions: fudge = 0.5 +84: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generating 1-4 interactions: fudge = 0.5 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: @@ -316725,20 +317569,18 @@ 84: 84: 84: Dynamic load balancing report: -84: DLB got disabled because it was unsuitable to use. -84: Average load imbalance: 7.7%. -84: The balanceable part of the MD step is 42%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 3.2%. +84: DLB was off during the run due to low measured imbalance. +84: Average load imbalance: 1.1%. +84: The balanceable part of the MD step is 45%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.5%. 84: 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.033 0.017 198.8 +84: Time: 0.043 0.022 199.1 84: (ns/day) (hour/ns) -84: Performance: 88.732 0.270 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +84: Performance: 67.866 0.354 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316750,6 +317592,8 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 84: @@ -316759,10 +317603,10 @@ 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -84: NVE simulation: will use the initial temperature of 398.997 K for +84: 398.997 K for 84: determining the Verlet buffer size 84: -84: +84: NVE simulation: will use the initial temperature of 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -316771,6 +317615,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -316786,8 +317632,6 @@ 84: 84: 84: There were 5 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -316807,18 +317651,21 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 3.3%. -84: The balanceable part of the MD step is 40%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 1.3%. +84: Average load imbalance: 1.9%. +84: The balanceable part of the MD step is 46%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.9%. +84: 84: +84: NOTE: 37 % of the run time was spent communicating energies, +84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.031 0.016 198.8 +84: Time: 0.095 0.058 164.7 84: (ns/day) (hour/ns) -84: Performance: 93.339 0.257 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +84: Performance: 25.426 0.944 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -316850,15 +317697,17 @@ 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstrNote that mdrun will redetermine rlist based on the actual pair-list setup +84: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: -84: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +84: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr +84: This run will generate roughly 0 Mb of data +84: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 100. 84: Note that this will require additional global communication steps, @@ -316867,8 +317716,6 @@ 84: 84: 84: There were 5 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -316888,20 +317735,23 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.8%. -84: The balanceable part of the MD step is 42%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.8%. +84: Average load imbalance: 2.0%. +84: The balanceable part of the MD step is 44%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.9%. +84: 84: +84: NOTE: 40 % of the run time was spent communicating energies, +84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.033 0.017 198.8 +84: Time: 0.067 0.034 199.1 84: (ns/day) (hour/ns) -84: Performance: 88.180 0.272 +84: Performance: 43.767 0.548 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (615 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1296 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -316919,12 +317769,6 @@ 84: Generated 330891 of the 330891 1-4 parameter combinations 84: 84: Excluding 2 bonded neighbours molecule type 'SOL' -84: Number of degrees of freedom in T-Coupling group System is 27.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -84: NVE simulation: will use the initial temperature of 398.997 K for -84: determining the Verlet buffer size -84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: @@ -316934,6 +317778,14 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 27.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +84: NVE simulation: will use the initial temperature of 398.997 K for +84: determining the Verlet buffer size +84: +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -316941,8 +317793,6 @@ 84: 84: 84: There were 4 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -316962,15 +317812,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.7%. +84: Average load imbalance: 0.6%. 84: The balanceable part of the MD step is 55%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.4%. +84: Part of the total run time spent waiting due to load imbalance: 0.3%. 84: 84: +84: NOTE: 5 % of the run time was spent communicating energies, +84: you might want to increase some nst* mdp options +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.032 0.016 198.9 +84: Time: 0.038 0.019 198.9 84: (ns/day) (hour/ns) -84: Performance: 90.964 0.264 +84: Performance: 76.446 0.314 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317002,8 +317855,6 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -317011,6 +317862,8 @@ 84: 84: 84: There were 4 NOTEs +84: +84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -317030,20 +317883,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.1%. -84: The balanceable part of the MD step is 53%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.6%. +84: Average load imbalance: 1.6%. +84: The balanceable part of the MD step is 54%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.8%. 84: 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.013 198.5 +84: Time: 0.029 0.015 198.7 84: (ns/day) (hour/ns) -84: Performance: 115.099 0.209 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +84: Performance: 100.090 0.240 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317053,8 +317904,10 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Generated 330891 of the 330891 non-bonded parameter combinations -84: Generating 1-4 interactions: fudge = 0.5 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generating 1-4 interactions: fudge = 0.5 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: @@ -317066,15 +317919,13 @@ 84: determining the Verlet buffer size 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: -84: There were 4 NOTEs +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: @@ -317082,6 +317933,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: There were 4 NOTEs +84: 84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -317102,20 +317955,23 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.6%. -84: The balanceable part of the MD step is 50%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.3%. +84: Average load imbalance: 1.0%. +84: The balanceable part of the MD step is 54%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.5%. 84: 84: +84: NOTE: 31 % of the run time was spent communicating energies, +84: you might want to increase some nst* mdp options +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.024 0.012 198.6 +84: Time: 0.068 0.034 198.9 84: (ns/day) (hour/ns) -84: Performance: 120.228 0.200 +84: Performance: 42.674 0.562 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317141,21 +317997,21 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: 84: This run will generate roughly 0 Mb of data +84: +84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -317175,18 +318031,21 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.0%. +84: Average load imbalance: 0.9%. 84: The balanceable part of the MD step is 48%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.5%. +84: Part of the total run time spent waiting due to load imbalance: 0.4%. 84: +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +84: +84: NOTE: 34 % of the run time was spent communicating energies, +84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.033 0.016 198.7 +84: Time: 0.061 0.031 198.4 84: (ns/day) (hour/ns) -84: Performance: 89.694 0.268 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +84: Performance: 47.994 0.500 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -317212,12 +318071,6 @@ 84: determining the Verlet buffer size 84: 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -317228,6 +318081,12 @@ 84: 84: This run will generate roughly 0 Mb of data 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -317248,18 +318107,16 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.0%. -84: The balanceable part of the MD step is 56%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.6%. +84: Average load imbalance: 1.4%. +84: The balanceable part of the MD step is 50%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.7%. 84: 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.031 0.016 198.8 +84: Time: 0.035 0.017 198.7 84: (ns/day) (hour/ns) -84: Performance: 93.229 0.257 +84: Performance: 84.121 0.285 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -317272,6 +318129,8 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 84: @@ -317285,14 +318144,6 @@ 84: determining the Verlet buffer size 84: 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -317302,6 +318153,14 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -317320,21 +318179,21 @@ 84: 84: 84: Dynamic load balancing report: -84: DLB got disabled because it was unsuitable to use. -84: Average load imbalance: 4.9%. -84: The balanceable part of the MD step is 49%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 2.4%. +84: DLB was off during the run due to low measured imbalance. +84: Average load imbalance: 0.9%. +84: The balanceable part of the MD step is 50%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.5%. 84: 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.033 0.017 197.9 +84: Time: 0.064 0.032 198.9 84: (ns/day) (hour/ns) -84: Performance: 88.415 0.271 +84: Performance: 45.358 0.529 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (609 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1171 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -317389,9 +318248,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.032 0.016 198.2 +84: Time: 0.034 0.017 198.7 84: (ns/day) (hour/ns) -84: Performance: 89.914 0.267 +84: Performance: 85.555 0.281 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317418,14 +318277,14 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: +84: This run will generate roughly 0 Mb of data +84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -317445,14 +318304,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.026 0.013 198.1 +84: Time: 0.032 0.016 198.8 84: (ns/day) (hour/ns) -84: Performance: 111.012 0.216 +84: Performance: 90.508 0.265 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -84: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317462,8 +318319,10 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Generated 330891 of the 330891 non-bonded parameter combinations -84: Generating 1-4 interactions: fudge = 0.5 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generating 1-4 interactions: fudge = 0.5 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: @@ -317513,14 +318372,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.013 198.6 +84: Time: 0.038 0.019 198.9 84: (ns/day) (hour/ns) -84: Performance: 115.785 0.207 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +84: Performance: 76.859 0.312 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317547,6 +318406,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -317562,8 +318423,6 @@ 84: 84: 84: There were 4 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -317582,12 +318441,10 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.032 0.016 198.8 +84: Time: 0.046 0.023 198.7 84: (ns/day) (hour/ns) -84: Performance: 91.806 0.261 +84: Performance: 63.704 0.377 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -317600,6 +318457,8 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 84: @@ -317610,6 +318469,12 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -317626,12 +318491,6 @@ 84: 84: There were 4 NOTEs 84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -317651,13 +318510,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.031 0.016 198.8 +84: Time: 0.046 0.023 198.8 84: (ns/day) (hour/ns) -84: Performance: 94.525 0.254 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +84: Performance: 63.459 0.378 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317669,6 +318526,8 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 84: @@ -317685,6 +318544,14 @@ 84: 84: 84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. @@ -317694,14 +318561,6 @@ 84: 84: 84: There were 4 NOTEs -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -317720,14 +318579,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.031 0.016 198.5 +84: Time: 0.050 0.025 199.0 84: (ns/day) (hour/ns) -84: Performance: 92.835 0.259 +84: Performance: 58.948 0.407 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (604 ms) +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1256 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -317749,6 +318608,12 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -317757,12 +318622,6 @@ 84: 84: There were 3 NOTEs 84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -317782,9 +318641,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.036 0.018 198.7 +84: Time: 0.034 0.017 198.8 84: (ns/day) (hour/ns) -84: Performance: 81.496 0.294 +84: Performance: 85.896 0.279 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317811,6 +318670,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -317818,8 +318679,6 @@ 84: 84: 84: There were 3 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -317838,14 +318697,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.013 198.5 +84: Time: 0.039 0.019 198.8 84: (ns/day) (hour/ns) -84: Performance: 115.719 0.207 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +84: Performance: 75.830 0.316 +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +84: eriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317898,14 +318757,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.012 198.5 +84: Time: 0.032 0.016 198.6 84: (ns/day) (hour/ns) -84: Performance: 117.703 0.204 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +84: Performance: 91.653 0.262 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317916,8 +318773,10 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Generated 330891 of the 330891 non-bonded parameter combinations -84: Generating 1-4 interactions: fudge = 0.5 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generating 1-4 interactions: fudge = 0.5 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: @@ -317938,9 +318797,9 @@ 84: 84: 84: -84: There were 3 NOTEs -84: 84: This run will generate roughly 0 Mb of data +84: +84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -317959,11 +318818,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.038 0.019 198.6 +84: Time: 0.038 0.019 198.3 84: (ns/day) (hour/ns) -84: Performance: 76.293 0.315 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +84: Performance: 77.477 0.310 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: @@ -317977,6 +318834,8 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 84: @@ -317987,6 +318846,12 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -317995,12 +318860,6 @@ 84: 84: This run will generate roughly 0 Mb of data 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -318020,12 +318879,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.034 0.017 198.6 +84: Time: 0.042 0.021 198.9 84: (ns/day) (hour/ns) -84: Performance: 86.833 0.276 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +84: Performance: 70.125 0.342 +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +84: eriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -318054,6 +318913,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -318061,8 +318922,6 @@ 84: 84: 84: There were 3 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -318081,20 +318940,20 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.694 0.347 199.9 +84: Time: 0.034 0.017 198.5 84: (ns/day) (hour/ns) -84: Performance: 4.227 5.677 +84: Performance: 85.271 0.281 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (924 ms) -84: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (7968 ms total) +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1072 ms) +84: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (15544 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 13 tests from 1 test suite ran. (7999 ms total) +84: [==========] 13 tests from 1 test suite ran. (15596 ms total) 84: [ PASSED ] 13 tests. -84/91 Test #84: MdrunCoordinationConstraintsTests2Ranks ...... Passed 8.35 sec +84/91 Test #84: MdrunCoordinationConstraintsTests2Ranks ...... Passed 16.04 sec test 85 Start 85: MdrunFEPTests @@ -318149,7 +319008,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -1073809049 +85: Setting the LD random seed to -1574921 85: 85: Generated 153 of the 153 non-bonded parameter combinations 85: @@ -318188,12 +319047,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.081 0.040 199.7 +85: Time: 0.128 0.064 199.7 85: (ns/day) (hour/ns) -85: Performance: 44.949 0.534 +85: Performance: 28.318 0.848 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -85: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (256 ms) +85: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (411 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -318239,7 +319098,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -555614725 +85: Setting the LD random seed to -836764740 85: 85: Generated 153 of the 153 non-bonded parameter combinations 85: @@ -318278,11 +319137,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.077 0.039 199.7 +85: Time: 0.221 0.111 199.8 85: (ns/day) (hour/ns) -85: Performance: 46.854 0.512 +85: Performance: 16.382 1.465 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (104 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (220 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -318336,7 +319195,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -805963777 +85: Setting the LD random seed to -67244129 85: 85: Generated 153 of the 153 non-bonded parameter combinations 85: @@ -318375,11 +319234,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.074 0.037 199.7 +85: Time: 0.131 0.066 199.8 85: (ns/day) (hour/ns) -85: Performance: 49.273 0.487 +85: Performance: 27.607 0.869 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (102 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (249 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -318418,7 +319277,7 @@ 85: neutralize your system with counter ions, possibly in combination with a 85: physiological salt concentration. 85: -85: Setting the LD random seed to -93413378 +85: Setting the LD random seed to -1212825610 85: 85: Generated 171 of the 171 non-bonded parameter combinations 85: @@ -318502,11 +319361,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.066 0.033 199.6 +85: Time: 0.367 0.184 199.9 85: (ns/day) (hour/ns) -85: Performance: 54.968 0.437 +85: Performance: 9.884 2.428 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (214 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (417 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -318545,7 +319404,7 @@ 85: neutralize your system with counter ions, possibly in combination with a 85: physiological salt concentration. 85: -85: Setting the LD random seed to -1615201286 +85: Setting the LD random seed to -1677934637 85: 85: Generated 190 of the 190 non-bonded parameter combinations 85: @@ -318633,11 +319492,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.067 0.034 199.7 +85: Time: 0.132 0.066 199.8 85: (ns/day) (hour/ns) -85: Performance: 53.838 0.446 +85: Performance: 27.423 0.875 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (47 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (157 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -318688,7 +319547,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 100 steps, 0.1 ps. -85: Setting the LD random seed to -151860805 +85: Setting the LD random seed to -142954549 85: 85: Generated 153 of the 153 non-bonded parameter combinations 85: @@ -318727,11 +319586,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.249 0.125 199.9 +85: Time: 1.171 0.585 200.0 85: (ns/day) (hour/ns) -85: Performance: 70.033 0.343 +85: Performance: 14.909 1.610 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (191 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (698 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -318812,7 +319671,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -677911334 +85: Setting the LD random seed to -952114963 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -318849,11 +319708,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.097 0.048 199.8 +85: Time: 0.186 0.093 199.9 85: (ns/day) (hour/ns) -85: Performance: 37.494 0.640 +85: Performance: 19.497 1.231 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (112 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (442 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -318940,7 +319799,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to 1660614575 +85: Setting the LD random seed to -5900306 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -318977,11 +319836,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.093 0.047 199.8 +85: Time: 0.127 0.064 199.8 85: (ns/day) (hour/ns) -85: Performance: 38.826 0.618 +85: Performance: 28.511 0.842 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (112 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (173 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -319022,7 +319881,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -1610612737 +85: Setting the LD random seed to -1887462649 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -319059,11 +319918,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.054 0.027 199.5 +85: Time: 0.092 0.046 199.7 85: (ns/day) (hour/ns) -85: Performance: 67.295 0.357 +85: Performance: 39.404 0.609 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (91 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (199 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -319102,11 +319961,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.012 198.8 +85: Time: 0.347 0.174 199.9 85: (ns/day) (hour/ns) -85: Performance: 145.346 0.165 +85: Performance: 10.443 2.298 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -1650754610 +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -713433121 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -319139,7 +319998,7 @@ 85: Estimate for the relative computational load of the PME mesh part: 0.88 85: 85: This run will generate roughly 0 Mb of data -85: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (78 ms) +85: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (254 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -319188,7 +320047,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -84189203 +85: Setting the LD random seed to 1065328503 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -319225,11 +320084,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.078 0.039 199.6 +85: Time: 0.211 0.106 199.9 85: (ns/day) (hour/ns) -85: Performance: 46.720 0.514 +85: Performance: 17.191 1.396 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (113 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (276 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -319278,7 +320137,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -306257989 +85: Setting the LD random seed to -1813283353 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -319315,17 +320174,17 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.058 0.029 199.7 +85: Time: 0.125 0.062 199.8 85: (ns/day) (hour/ns) -85: Performance: 62.792 0.382 +85: Performance: 29.039 0.826 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (92 ms) -85: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1518 ms total) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (210 ms) +85: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (3710 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 12 tests from 1 test suite ran. (1539 ms total) +85: [==========] 12 tests from 1 test suite ran. (3730 ms total) 85: [ PASSED ] 12 tests. -85/91 Test #85: MdrunFEPTests ................................ Passed 1.82 sec +85/91 Test #85: MdrunFEPTests ................................ Passed 4.05 sec test 86 Start 86: MdrunPullTests @@ -319383,11 +320242,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.049 0.024 199.7 +86: Time: 0.091 0.046 199.8 86: (ns/day) (hour/ns) -86: Performance: 74.299 0.323 +86: Performance: 39.832 0.603 86: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (124 ms) +86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (389 ms) 86: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 86: Generating 1-4 interactions: fudge = 0.5 86: Pull group 1 'r_1' has 3 atoms @@ -319436,11 +320295,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.045 0.023 199.7 +86: Time: 0.230 0.115 199.9 86: (ns/day) (hour/ns) -86: Performance: 79.919 0.300 +86: Performance: 15.744 1.524 86: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (110 ms) +86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (258 ms) 86: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 86: Generating 1-4 interactions: fudge = 0.5 86: Pull group 1 'r_1' has 3 atoms @@ -319492,11 +320351,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.047 0.023 199.7 +86: Time: 0.059 0.030 199.7 86: (ns/day) (hour/ns) -86: Performance: 77.513 0.310 +86: Performance: 61.138 0.393 86: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (107 ms) +86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (157 ms) 86: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 86: Generating 1-4 interactions: fudge = 0.5 86: Pull group 1 'r_1' has 3 atoms @@ -319547,17 +320406,17 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.049 0.025 199.5 +86: Time: 0.063 0.032 199.7 86: (ns/day) (hour/ns) -86: Performance: 74.013 0.324 +86: Performance: 57.494 0.417 86: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (108 ms) -86: [----------] 4 tests from PullTest/PullIntegrationTest (451 ms total) +86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (289 ms) +86: [----------] 4 tests from PullTest/PullIntegrationTest (1096 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 4 tests from 1 test suite ran. (481 ms total) +86: [==========] 4 tests from 1 test suite ran. (1117 ms total) 86: [ PASSED ] 4 tests. -86/91 Test #86: MdrunPullTests ............................... Passed 0.76 sec +86/91 Test #86: MdrunPullTests ............................... Passed 1.45 sec test 87 Start 87: MdrunRotationTests @@ -319601,7 +320460,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -118556748 +87: Setting the LD random seed to 1627287518 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -319618,13 +320477,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.039 0.020 199.6 +87: Time: 0.040 0.020 199.5 87: (ns/day) (hour/ns) -87: Performance: 227.474 0.106 +87: Performance: 223.058 0.108 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (25 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (49 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 87: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -319658,7 +320517,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -1124210730 +87: Setting the LD random seed to -536924731 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -319675,13 +320534,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.034 0.017 199.5 +87: Time: 0.094 0.047 199.8 87: (ns/day) (hour/ns) -87: Performance: 264.109 0.091 +87: Performance: 95.534 0.251 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (21 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (55 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 87: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -319715,7 +320574,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -86507523 +87: Setting the LD random seed to -673925 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -319731,14 +320590,17 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 47 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.032 0.016 199.5 +87: Time: 0.152 0.076 199.9 87: (ns/day) (hour/ns) -87: Performance: 277.692 0.086 +87: Performance: 59.057 0.406 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (20 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (148 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 87: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -319772,7 +320634,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -4800689 +87: Setting the LD random seed to -1376029201 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -319789,13 +320651,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.034 0.017 199.3 +87: Time: 0.039 0.019 199.5 87: (ns/day) (hour/ns) -87: Performance: 261.459 0.092 +87: Performance: 232.271 0.103 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (21 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (27 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 87: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -319829,7 +320691,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -644912420 +87: Setting the LD random seed to -201330883 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -319846,13 +320708,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.033 0.016 199.5 +87: Time: 0.070 0.035 199.6 87: (ns/day) (hour/ns) -87: Performance: 273.298 0.088 +87: Performance: 127.570 0.188 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (20 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (43 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 87: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -319886,7 +320748,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to 1337970559 +87: Setting the LD random seed to 1979513759 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -319903,13 +320765,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.035 0.017 199.6 +87: Time: 0.032 0.016 199.6 87: (ns/day) (hour/ns) -87: Performance: 259.436 0.093 +87: Performance: 280.590 0.086 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (21 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (51 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 87: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -319943,7 +320805,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -1208026178 +87: Setting the LD random seed to -303040777 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -319960,13 +320822,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.035 0.018 199.6 +87: Time: 0.031 0.016 199.6 87: (ns/day) (hour/ns) -87: Performance: 255.275 0.094 +87: Performance: 285.215 0.084 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (21 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (35 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 87: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -320000,7 +320862,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -373837829 +87: Setting the LD random seed to 2080292827 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -320017,13 +320879,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.035 0.017 199.7 +87: Time: 0.032 0.016 199.6 87: (ns/day) (hour/ns) -87: Performance: 257.518 0.093 +87: Performance: 283.888 0.085 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (21 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (27 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 87: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -320057,7 +320919,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -134482177 +87: Setting the LD random seed to -790144033 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -320074,13 +320936,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.033 0.016 199.6 +87: Time: 0.039 0.020 199.5 87: (ns/day) (hour/ns) -87: Performance: 273.377 0.088 +87: Performance: 228.127 0.105 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (20 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (28 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 87: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -320114,7 +320976,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to 1459222007 +87: Setting the LD random seed to -612840499 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -320131,13 +320993,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.034 0.017 199.6 +87: Time: 0.095 0.047 199.8 87: (ns/day) (hour/ns) -87: Performance: 267.361 0.090 +87: Performance: 94.791 0.253 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (20 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (67 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 87: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -320171,7 +321033,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -143785986 +87: Setting the LD random seed to 2049866367 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -320188,13 +321050,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.035 0.017 199.6 +87: Time: 0.055 0.027 199.7 87: (ns/day) (hour/ns) -87: Performance: 257.367 0.093 +87: Performance: 163.991 0.146 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (21 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (44 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 87: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -320228,7 +321090,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -811681 +87: Setting the LD random seed to 2046799743 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -320245,19 +321107,19 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.032 0.016 199.6 +87: Time: 0.039 0.019 199.7 87: (ns/day) (hour/ns) -87: Performance: 279.874 0.086 +87: Performance: 230.572 0.104 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (19 ms) -87: [----------] 12 tests from RotationWorks/RotationTest (255 ms total) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (27 ms) +87: [----------] 12 tests from RotationWorks/RotationTest (608 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 12 tests from 1 test suite ran. (275 ms total) +87: [==========] 12 tests from 1 test suite ran. (632 ms total) 87: [ PASSED ] 12 tests. -87/91 Test #87: MdrunRotationTests ........................... Passed 0.57 sec +87/91 Test #87: MdrunRotationTests ........................... Passed 0.98 sec test 88 Start 88: MdrunSimulatorComparison @@ -320270,7 +321132,7 @@ 88: 88: YOU HAVE 82 DISABLED TESTS 88: -88/91 Test #88: MdrunSimulatorComparison ..................... Passed 0.28 sec +88/91 Test #88: MdrunSimulatorComparison ..................... Passed 0.35 sec test 89 Start 89: MdrunVirtualSiteTests @@ -320282,7 +321144,7 @@ 89: [----------] 1 test from VirtualSiteVelocityTest 89: [ RUN ] VirtualSiteVelocityTest.ReferenceIsCorrect 89: [ OK ] VirtualSiteVelocityTest.ReferenceIsCorrect (0 ms) -89: [----------] 1 test from VirtualSiteVelocityTest (0 ms total) +89: [----------] 1 test from VirtualSiteVelocityTest (11 ms total) 89: 89: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 @@ -320315,9 +321177,9 @@ 89: 89: 89: -89: There were 4 NOTEs -89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -320339,29 +321201,29 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 3.0%. +89: Average load imbalance: 9.6%. 89: The balanceable part of the MD step is 36%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.1%. +89: Part of the total run time spent waiting due to load imbalance: 3.4%. 89: 89: -89: NOTE: 49 % of the run time was spent communicating energies, +89: NOTE: 54 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.033 0.017 199.3 +89: Time: 0.038 0.019 199.2 89: (ns/day) (hour/ns) -89: Performance: 46.865 0.512 -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Performance: 40.591 0.591 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Reading virtual site types... 89: trr version: GMX_trn_file (single precision) 89: 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading virtual site types... +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading virtual site types... 89: trr version: GMX_trn_file (single precision) 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (21 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (120 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -320415,27 +321277,27 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 3.5%. -89: The balanceable part of the MD step is 39%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.4%. +89: Average load imbalance: 9.0%. +89: The balanceable part of the MD step is 32%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 2.9%. 89: 89: -89: NOTE: 49 % of the run time was spent communicating energies, +89: NOTE: 64 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.024 0.012 199.4 +89: Time: 0.046 0.037 124.7 89: (ns/day) (hour/ns) -89: Performance: 64.467 0.372 +89: Performance: 20.982 1.144 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading virtual site types... -89: 89: Reading virtual site types... 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (16 ms) +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (100 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -320490,27 +321352,33 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.7%. -89: The balanceable part of the MD step is 39%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. -89: +89: Average load imbalance: 18.9%. +89: The balanceable part of the MD step is 35%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 6.6%. +89: +89: NOTE: 6.6 % of the available CPU time was lost due to load imbalance +89: in the domain decomposition. +89: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +89: You can also consider manually changing the decomposition (option -dd); +89: e.g. by using fewer domains along the box dimension in which there is +89: considerable inhomogeneity in the simulated system. 89: 89: NOTE: 49 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.025 0.013 199.2 +89: Time: 0.035 0.018 199.4 89: (ns/day) (hour/ns) -89: Performance: 62.070 0.387 +89: Performance: 44.314 0.542 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading virtual site types... -89: 89: Reading virtual site types... 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (16 ms) +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (56 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -320571,22 +321439,22 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 49 % of the run time was spent communicating energies, +89: NOTE: 69 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.024 0.012 199.3 +89: Time: 0.054 0.037 145.9 89: (ns/day) (hour/ns) -89: Performance: 64.354 0.373 +89: Performance: 21.132 1.136 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading virtual site types... -89: Reading virtual site types... 89: 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (18 ms) +89: Reading virtual site types... +89: Reading virtual site types... +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (68 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -320619,8 +321487,6 @@ 89: 89: 89: -89: There were 4 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -320628,6 +321494,8 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -320647,22 +321515,22 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 49 % of the run time was spent communicating energies, +89: NOTE: 68 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.026 0.013 198.8 +89: Time: 0.040 0.030 133.2 89: (ns/day) (hour/ns) -89: Performance: 59.119 0.406 +89: Performance: 26.156 0.918 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading virtual site types... 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: -89: Reading virtual site types... 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (20 ms) +89: Reading virtual site types... +89: Reading virtual site types... +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (80 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -320689,6 +321557,12 @@ 89: error significantly. 89: 89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -320697,12 +321571,6 @@ 89: 89: There were 4 NOTEs 89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -320727,18 +321595,18 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.024 0.012 199.1 +89: Time: 0.024 0.012 199.3 89: (ns/day) (hour/ns) -89: Performance: 65.680 0.365 +89: Performance: 64.034 0.375 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading virtual site types... -89: Reading virtual site types... 89: 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (18 ms) +89: Reading virtual site types... +89: Reading virtual site types... +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (84 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -320770,14 +321638,6 @@ 89: error significantly. 89: 89: -89: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 5 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -320785,6 +321645,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 5 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -320804,23 +321672,20 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 49 % of the run time was spent communicating energies, +89: NOTE: 13 % of the run time was spent in domain decomposition, +89: 0 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: +89: NOTE: 20 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.023 0.012 199.3 +89: Time: 0.246 0.123 199.9 89: (ns/day) (hour/ns) -89: Performance: 66.198 0.363 -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Performance: 6.327 3.793 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading virtual site types... -89: Reading virtual site types... -89: 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (18 ms) -89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320836,12 +321701,19 @@ 89: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 89: 1 89: +89: Number of degrees of freedom in T-Coupling group System is 45.00 +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: +89: Reading virtual site types... +89: Reading virtual site types... +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (194 ms) +89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 89: Generated 3 of the 6 non-bonded parameter combinations 89: 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites -89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: @@ -320851,21 +321723,21 @@ 89: error significantly. 89: 89: -89: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: There were 5 NOTEs -89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 5 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -320885,23 +321757,23 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 49 % of the run time was spent communicating energies, +89: NOTE: 13 % of the run time was spent in domain decomposition, +89: 0 % of the run time was spent in pair search, +89: you mighReading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: +89: t want to increase nstlist (this has no effect on accuracy) +89: +89: NOTE: 24 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.022 0.011 199.2 +89: Time: 0.256 0.134 191.1 89: (ns/day) (hour/ns) -89: Performance: 71.507 0.336 -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Performance: 5.806 4.134 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading virtual site types... -89: Reading virtual site types... -89: 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (17 ms) -89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320917,15 +321789,8 @@ 89: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 89: 1 89: -89: Generated 3 of the 6 non-bonded parameter combinations -89: -89: Excluding 3 bonded neighbours molecule type 'VSTEST' -89: -89: Cleaning up constraints and constant bonded interactions with virtual sites 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -320939,6 +321804,17 @@ 89: 89: 89: There were 5 NOTEs +89: Reading virtual site types... +89: Reading virtual site types... +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (343 ms) +89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 +89: Generated 3 of the 6 non-bonded parameter combinations +89: +89: Excluding 3 bonded neighbours molecule type 'VSTEST' +89: +89: Cleaning up constraints and constant bonded interactions with virtual sites +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: @@ -320970,18 +321846,18 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.023 0.012 199.3 +89: Time: 0.026 0.013 199.2 89: (ns/day) (hour/ns) -89: Performance: 67.136 0.357 -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Performance: 60.161 0.399 +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: ectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading virtual site types... -89: Reading virtual site types... 89: +89: Reading virtual site types... 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (18 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (64 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -321036,27 +321912,27 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 5.2%. -89: The balanceable part of the MD step is 38%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 2.0%. +89: Average load imbalance: 11.0%. +89: The balanceable part of the MD step is 37%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 4.1%. 89: +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: -89: NOTE: 49 % of the run time was spent communicating energies, +89: Reading virtual site types... +89: +89: NOTE: 67 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.023 0.011 199.4 +89: Time: 0.034 0.025 135.6 89: (ns/day) (hour/ns) -89: Performance: 68.179 0.352 -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Performance: 31.370 0.765 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading virtual site types... -89: Reading virtual site types... -89: 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (14 ms) +89: Reading virtual site types... +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (71 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -321068,11 +321944,6 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: -89: Generated 3 of the 6 non-bonded parameter combinations -89: -89: Excluding 3 bonded neighbours molecule type 'VSTEST' -89: -89: Cleaning up constraints and constant bonded interactions with virtual sites 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -321087,6 +321958,11 @@ 89: 89: 89: There were 4 NOTEs +89: Generated 3 of the 6 non-bonded parameter combinations +89: +89: Excluding 3 bonded neighbours molecule type 'VSTEST' +89: +89: Cleaning up constraints and constant bonded interactions with virtual sites 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -321110,30 +321986,21 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 6.4%. -89: The balanceable part of the MD step is 40%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 2.5%. +89: Average load imbalance: 9.5%. +89: The balanceable part of the MD step is 33%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 3.1%. 89: 89: 89: NOTE: 49 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.023 0.011 199.2 +89: Time: 0.032 0.016 199.1 89: (ns/day) (hour/ns) -89: Performance: 68.229 0.352 -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Performance: 47.651 0.504 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading virtual site types... -89: Reading virtual site types... -89: 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (14 ms) -89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) -89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321144,15 +322011,8 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: -89: Generated 3 of the 6 non-bonded parameter combinations -89: -89: Excluding 3 bonded neighbours molecule type 'VSTEST' -89: -89: Cleaning up constraints and constant bonded interactions with virtual sites 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -321166,6 +322026,22 @@ 89: 89: 89: There were 4 NOTEs +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: +89: Reading virtual site types... +89: Reading virtual site types... +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (62 ms) +89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) +89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 +89: Generated 3 of the 6 non-bonded parameter combinations +89: +89: Excluding 3 bonded neighbours molecule type 'VSTEST' +89: +89: Cleaning up constraints and constant bonded interactions with virtual sites +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: @@ -321193,22 +322069,22 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 49 % of the run time was spent communicating energies, +89: NOTE: 57 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: -89: Core t (s) Wall t (s) (%) -89: Time: 0.023 0.011 199.3 -89: (ns/day) (hour/ns) -89: Performance: 68.103 0.352 -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading virtual site types... +89: Core t (s) Wall t (s) (%) +89: Time: 0.038 0.019 198.9 89: Reading virtual site types... 89: +89: (ns/day) (hour/ns) +89: Performance: 40.704 0.590 +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (18 ms) +89: Reading virtual site types... +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (50 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -321235,14 +322111,6 @@ 89: error significantly. 89: 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -321250,6 +322118,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -321273,9 +322149,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.023 0.011 199.4 +89: Time: 0.030 0.015 199.3 89: (ns/day) (hour/ns) -89: Performance: 67.972 0.353 +89: Performance: 52.203 0.460 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -321284,7 +322160,7 @@ 89: Reading virtual site types... 89: 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (17 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (150 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -321319,8 +322195,6 @@ 89: 89: 89: -89: There were 4 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -321328,6 +322202,8 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -321347,13 +322223,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 49 % of the run time was spent communicating energies, +89: NOTE: 53 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.025 0.012 199.3 +89: Time: 0.030 0.015 199.2 89: (ns/day) (hour/ns) -89: Performance: 63.047 0.381 +89: Performance: 51.251 0.468 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -321362,7 +322238,7 @@ 89: Reading virtual site types... 89: 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (19 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (34 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -321389,21 +322265,21 @@ 89: error significantly. 89: 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: There were 4 NOTEs -89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -321423,22 +322299,22 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 49 % of the run time was spent communicating energies, +89: NOTE: 48 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.023 0.011 198.9 +89: Time: 0.023 0.011 198.7 89: (ns/day) (hour/ns) -89: Performance: 67.840 0.354 +89: Performance: 67.940 0.353 +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading virtual site types... +89: ectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading virtual site types... +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: +89: Reading virtual site types... 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (18 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (43 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -321467,14 +322343,6 @@ 89: error significantly. 89: 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -321482,6 +322350,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -321501,22 +322377,22 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 49 % of the run time was spent communicating energies, +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: NOTE: 61 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.023 0.011 199.0 +89: Time: 0.043 0.029 146.0 89: (ns/day) (hour/ns) -89: Performance: 67.775 0.354 -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading virtual site types... +89: Performance: 26.486 0.906 89: Reading virtual site types... 89: +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (19 ms) +89: Reading virtual site types... +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (112 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -321528,29 +322404,14 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: -89: Generated 3 of the 6 non-bonded parameter combinations -89: -89: Excluding 3 bonded neighbours molecule type 'VSTEST' -89: -89: Cleaning up constraints and constant bonded interactions with virtual sites 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the 89: error significantly. 89: 89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -321558,6 +322419,21 @@ 89: 89: 89: There were 4 NOTEs +89: Generated 3 of the 6 non-bonded parameter combinations +89: +89: Excluding 3 bonded neighbours molecule type 'VSTEST' +89: +89: Cleaning up constraints and constant bonded interactions with virtual sites +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -321581,9 +322457,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.022 0.011 199.2 +89: Time: 0.024 0.012 199.1 89: (ns/day) (hour/ns) -89: Performance: 69.160 0.347 +89: Performance: 63.377 0.379 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) @@ -321592,7 +322468,7 @@ 89: Reading virtual site types... 89: Reading virtual site types... 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (18 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (54 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -321619,14 +322495,6 @@ 89: error significantly. 89: 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -321634,6 +322502,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -321653,24 +322529,24 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 49 % of the run time was spent communicating energies, +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Reading virtual site types... +89: NOTE: 64 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.023 0.012 199.0 +89: Time: 0.034 0.025 136.4 89: (ns/day) (hour/ns) -89: Performance: 65.965 0.364 +89: Performance: 31.000 0.774 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading virtual site types... -89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (18 ms) +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (85 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (3 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/23 @@ -321682,6 +322558,7 @@ 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/26 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/26 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 +89: Generated 3 of the 6 non-bonded parameter combinations 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321692,7 +322569,6 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: -89: Generated 3 of the 6 non-bonded parameter combinations 89: 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: @@ -321719,9 +322595,9 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: There were 4 NOTEs -89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 @@ -321741,23 +322617,16 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 49 % of the run time was spent communicating energies, +89: NOTE: 57 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.022 0.011 198.8 +89: Time: 0.032 0.016 199.5 89: (ns/day) (hour/ns) -89: Performance: 69.085 0.347 -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Performance: 48.785 0.492 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading virtual site types... 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: -89: Reading virtual site types... -89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (21 ms) -89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321768,15 +322637,8 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: -89: Generated 3 of the 6 non-bonded parameter combinations -89: -89: Excluding 3 bonded neighbours molecule type 'VSTEST' -89: -89: Cleaning up constraints and constant bonded interactions with virtual sites 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -321790,6 +322652,20 @@ 89: 89: 89: There were 4 NOTEs +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: +89: Reading virtual site types... +89: Reading virtual site types... +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (40 ms) +89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 +89: Generated 3 of the 6 non-bonded parameter combinations +89: +89: Excluding 3 bonded neighbours molecule type 'VSTEST' +89: +89: Cleaning up constraints and constant bonded interactions with virtual sites +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 89: @@ -321817,22 +322693,22 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 49 % of the run time was spent communicating energies, +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: +89: NOTE: 62 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.024 0.012 199.4 +89: Time: 0.043 0.030 146.3 89: (ns/day) (hour/ns) -89: Performance: 64.580 0.372 -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Performance: 26.180 0.917 +89: Reading virtual site types... 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading virtual site types... -89: Reading virtual site types... 89: -89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (21 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (92 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -321859,21 +322735,21 @@ 89: error significantly. 89: 89: -89: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: There were 4 NOTEs +89: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 @@ -321893,24 +322769,24 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 49 % of the run time was spent communicating energies, +89: NOTE: 55 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.026 0.013 199.5 +89: Time: 0.043 0.022 199.4 89: (ns/day) (hour/ns) -89: Performance: 58.697 0.409 +89: Performance: 36.135 0.664 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Reading virtual site types... 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Reading virtual site types... -89: Reading virtual site types... 89: +89: Reading virtual site types... 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (22 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (112 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (11 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/32 @@ -321921,12 +322797,12 @@ 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -89: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (394 ms total) +89: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (2088 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 37 tests from 2 test suites ran. (427 ms total) +89: [==========] 37 tests from 2 test suites ran. (2188 ms total) 89: [ PASSED ] 37 tests. -89/91 Test #89: MdrunVirtualSiteTests ........................ Passed 0.77 sec +89/91 Test #89: MdrunVirtualSiteTests ........................ Passed 2.63 sec test 90 Start 90: EnsembleHistogramPotentialPlugin.ForceCalc @@ -321945,7 +322821,7 @@ 90: [----------] Global test environment tear-down 90: [==========] 1 test from 1 test suite ran. (0 ms total) 90: [ PASSED ] 1 test. -90/91 Test #90: EnsembleHistogramPotentialPlugin.ForceCalc ... Passed 0.25 sec +90/91 Test #90: EnsembleHistogramPotentialPlugin.ForceCalc ... Passed 0.30 sec test 91 Start 91: EnsembleBoundingPotentialPlugin.ForceCalc @@ -321964,20 +322840,20 @@ 91: [----------] Global test environment tear-down 91: [==========] 1 test from 1 test suite ran. (0 ms total) 91: [ PASSED ] 1 test. -91/91 Test #91: EnsembleBoundingPotentialPlugin.ForceCalc .... Passed 0.25 sec +91/91 Test #91: EnsembleBoundingPotentialPlugin.ForceCalc .... Passed 0.29 sec 100% tests passed, 0 tests failed out of 91 Label Time Summary: -GTest = 234.03 sec*proc (87 tests) -IntegrationTest = 158.00 sec*proc (30 tests) -MpiTest = 104.15 sec*proc (23 tests) -QuickGpuTest = 42.73 sec*proc (20 tests) -SlowGpuTest = 148.54 sec*proc (14 tests) -SlowTest = 51.83 sec*proc (13 tests) -UnitTest = 24.20 sec*proc (44 tests) +GTest = 483.29 sec*proc (87 tests) +IntegrationTest = 376.72 sec*proc (30 tests) +MpiTest = 384.09 sec*proc (23 tests) +QuickGpuTest = 130.91 sec*proc (20 tests) +SlowGpuTest = 284.34 sec*proc (14 tests) +SlowTest = 81.34 sec*proc (13 tests) +UnitTest = 25.23 sec*proc (44 tests) -Total Test time (real) = 128.78 sec +Total Test time (real) = 196.70 sec touch build-mpi dh_testdir (mkdir -p build/documentation ; cd build/documentation; \ @@ -322179,8 +323055,8 @@ -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (11.6s) --- Generating done (0.5s) +-- Configuring done (30.3s) +-- Generating done (1.3s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.4/build/documentation /usr/bin/make -j12 manual -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' @@ -322195,258 +323071,295 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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/build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs 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make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/muparser /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build cd 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'/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D 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src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/lmfit/lmmin.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd 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/build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/basicoptions.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/include 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src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/type.cpp +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_abf.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 1%] Built target linearalgebra +cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -MF CMakeFiles/muparser.dir/src/muParserDLL.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/muparser/src/muParserDLL.cpp +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert 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CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/numa_malloc.cpp +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/nstric.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/nstric.png +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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energyanalysis +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/pbctric.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/pbctric.png +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/behaviorcollection.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 3%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include 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/build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoption.cpp +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/verlet-drift.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/verlet-drift.png +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/angle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/functions/plots/angle.png +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/bstretch.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/functions/plots/bstretch.png +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/chain.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/functions/plots/chain.png +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/dummies.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/functions/plots/dummies.png /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/shiftf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/plots/shiftf.png make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/sgangle.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/sgangle.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/docs/conf.cmakein.py -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/conf.py -D CMAKE_MINIMUM_REQUIRED_VERSION=3.18.4 -D EXPECTED_DOXYGEN_VERSION=1.8.5 -D EXPECTED_SPHINX_VERSION=4.0.0 -D GMX_ADMIN_DIR=/build/reproducible-path/gromacs-2024.4/admin -D GMX_LMFIT_REQUIRED_VERSION=7.0 -D "GMX_MANUAL_DOI_STRING=This is not a release build of GROMACS, so please reference one of the GROMACS papers and the base release of the manual." -D GMX_TNG_MINIMUM_REQUIRED_VERSION=1.7.10 -D "GMX_SOURCE_DOI_STRING=This is not a release build of GROMACS. Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR=/build/reproducible-path/gromacs-2024.4/build/documentation/python_packaging/gmxapi/gmxapi_staging -D IMAGE_CONVERT_STRING=gmx_image_convert_possible -D REGRESSIONTEST_VERSION=2024.4 -D REQUIRED_CUDA_COMPUTE_CAPABILITY=3.5 -D REQUIRED_CUDA_VERSION=11.0 -D REQUIRED_OPENCL_MIN_VERSION= -D REGRESSIONTEST_MD5SUM_STRING=unknown -D RELENG_PATH= -D SOURCE_MD5SUM=unknown -D SPHINX_EXTENSION_PATH=/build/reproducible-path/gromacs-2024.4/docs -D "GMX_CURRENT_CONTRIBUTORS_STRING=Mark Abraham, Andrey Alekseenko, Vladimir Basov, Cathrine Bergh, Eliane Briand, Ania Brown, Mahesh Doijade, Giacomo Fiorin, Stefan Fleischmann, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Joe Jordan, Carsten Kutzner, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletic, Dmitry Morozov, Julien Nabet, Szilard Pall, Andrea Pasquadibisceglie, Michele Pellegrino, Hubert Santuz, Roland Schulz, Tatiana Shugaeva, Alexey Shvetsov, Philip Turner, Alessandra Villa, Sebastian Wingbermuehle" -D "GMX_PREVIOUS_CONTRIBUTORS_STRING=Emile Apol, Rossen Apostolov, James Barnett, Paul Bauer, Herman J.C. Berendsen, Par Bjelkmar, Christian Blau, Viacheslav Bolnykh, Kevin Boyd, Aldert van Buuren, Carlo Camilloni, Rudi van Drunen, Anton Feenstra, Oliver Fleetwood, Vytas Gapsys, Gaurav Garg, Gerrit Groenhof, Bert de Groot, Anca Hamuraru, Vincent Hindriksen, Victor Holanda, Aleksei Iupinov, Christoph Junghans, Prashanth Kanduri, Dimitrios Karkoulis, Peter Kasson, Sebastian Kehl, Sebastian Keller, Jiri Kraus, Per Larsson, Viveca Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Michael Shirts, Alfons Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov" -D "GMX_CURRENT_PROJECT_LEADERS_STRING=Berk Hess, Erik Lindahl" -P /build/reproducible-path/gromacs-2024.4/cmake/gmxConfigureVersionInfo.cmake -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/collective.cpp -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractsection.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/conf.py cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/index.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/index.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/f-bham.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-bham.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy 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/build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2021/major/highlights.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2021/major/features.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2021/major/features.rst @@ -322478,9 +323393,9 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2021/major/tools.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2021/major/tools.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2021/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2021/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2021/major/removed-functionality.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2021/major/removed-functionality.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/gapsys-sc.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/functions/plots/gapsys-sc.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2021/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2021/major/deprecated-functionality.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2021/major/portability.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2021/major/portability.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/list.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2021/major/miscellaneous.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2021/major/miscellaneous.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/2020.1.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/2020.1.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/2020.2.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/2020.2.rst @@ -322492,22 +323407,26 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/major/highlights.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/major/highlights.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/major/features.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/major/features.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/major/performance.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/major/performance.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/type.cpp +cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -MF CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/muparser/src/muParserTokenReader.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/major/tools.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/major/tools.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/tng_io.c cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/major/removed-functionality.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/major/removed-functionality.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/subst-im.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/functions/plots/subst-im.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/major/deprecated-functionality.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/major/portability.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/major/portability.rst +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/major/miscellaneous.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/major/miscellaneous.rst +[ 4%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/2019.6.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/2019.6.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/2019.5.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/2019.5.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/tetra-im.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/functions/plots/tetra-im.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/2019.4.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/2019.4.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/2019.3.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/2019.3.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/2019.2.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/2019.2.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/2019.1.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/2019.1.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/md5.c cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/highlights.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/highlights.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/vcrf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/functions/plots/vcrf.png +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/features.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/features.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/performance.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/performance.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/tools.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/tools.rst @@ -322516,41 +323435,50 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/deprecated-functionality.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/portability.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/portability.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/miscellaneous.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/miscellaneous.rst -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2018/2018.7.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2018/2018.7.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert 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/build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/deprecation-policy.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/environment-variables.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/environment-variables.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/faq.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/faq.rst @@ -322558,39 +323486,27 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/flow.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/flow.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/force-fields.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/force-fields.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/getting-started.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/getting-started.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/numa_malloc.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/index.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/index.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/known-issues.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/known-issues.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/managing-simulations.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/managing-simulations.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/mdp-options.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/mdp-options.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/mdrun-features.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/mdrun-features.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/once.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 1%] Built target linearalgebra cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/mdrun-performance.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/mdrun-performance.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/free1.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/free1.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/run-time-errors.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/run-time-errors.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/security.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/security.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/system-preparation.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/system-preparation.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/terminology.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/terminology.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/releng/index.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/releng/index.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/gmxapi/index.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/gmxapi/index.rst -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/gmxapi/userguide/install.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/gmxapi/userguide/install.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/gmxapi/userguide/usage.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst -[ 3%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/free2.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/free2.png -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/leapfrog.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/leapfrog.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/gmxapi/userguide/pythonreference.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/gmxapi/userguide/pythonreference.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/nblib/index.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/nblib/index.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/nblib/guide-to-writing-MD-programs.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/nblib/guide-to-writing-MD-programs.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/index.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/index.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -MF CMakeFiles/muparser.dir/src/muParserDLL.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/muparser/src/muParserDLL.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/preface.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/preface.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/introduction.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/introduction.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/definitions.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/definitions.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/lincs.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/lincs.png -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/maxwell.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/maxwell.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/topologies/topologies.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/topologies/topologies.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/topologies/particle-type.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/topologies/particle-type.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/topologies/parameter-files.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/topologies/parameter-files.rst @@ -322598,172 +323514,143 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/topologies/constraint-algorithm-section.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/topologies/constraint-algorithm-section.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/topologies/pdb2gmx-input-files.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/topologies/pdb2gmx-input-files.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/topologies/topology-file-formats.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/topologies/topology-file-formats.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsassigner.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/topologies/force-field-organization.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/topologies/force-field-organization.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/file-formats.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/file-formats.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/behaviorcollection.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/run-parameters.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/run-parameters.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/details.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/details.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/mpmd-pme.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/mpmd-pme.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/averages.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/averages.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/plots/dumaro.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/special/plots/dumaro.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/references.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/references.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat 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/build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/distm.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/distm.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/fig-04.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/plots/fig-04.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/f-imps.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-imps.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/f-lj.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-lj.pdf -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/hbond-insert.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/hbond-insert.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/f-morse.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-morse.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/f-pr.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-pr.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/f-rbs.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-rbs.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/ring-imp.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/plots/ring-imp.pdf -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/hbond.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/hbond.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/softcore.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/plots/softcore.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/gapsys-sc.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/plots/gapsys-sc.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/subst-im.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/plots/subst-im.pdf @@ -322771,20 +323658,14 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/vcrf.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/plots/vcrf.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/vsite-4fdn.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/plots/vsite-4fdn.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy 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/build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/plots/dumaro.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/plots/dumaro.pdf -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/rdfO-O.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdfO-O.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/plots/dumtypes.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/plots/dumtypes.pdf -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/rdf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdf.png +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_alchlambda.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/plots/equipotential.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/plots/equipotential.pdf -cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -MF CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/muparser/src/muParserTokenReader.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/plots/field.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/plots/field.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/plots/gaussians.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/plots/gaussians.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/plots/lambda-values.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/plots/lambda-values.pdf @@ -322799,82 +323680,77 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/hpr-wheel.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/hpr-wheel.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/msdwater.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/msdwater.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/phipsi.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/phipsi.pdf +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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/build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/dih-def.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/dih-def.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/rdf.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdf.pdf -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 35%] Built target sphinx-image-conversion +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_gpath.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 35%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_link_script CMakeFiles/muparser.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 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/build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_rotations.cpp +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_volmaps.cpp +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include 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-D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullcoordexpressionparser.cpp -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/transformationcoordinate.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' [ 35%] Built target pulling @@ -322891,30 +323767,30 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidesimulationworkload.cpp -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/findallgputasks.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/reportgpuusage.cpp -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/resourcedivision.cpp +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include 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CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/checkpointhelper.cpp -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include 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/build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/compositesimulatorelement.cpp -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/constraintelement.cpp +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include 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/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 38%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/modularsimulator.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include 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/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include 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/build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_current.cpp /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_anaeig.cpp: In function 'void project(const char*, const t_topology*, PbcType, real (*)[3], const char*, const char*, const char*, const char*, const char*, int, const char*, gmx_bool, real, int, const t_atoms*, int, int*, gmx_bool, real (*)[3], int, int*, real*, const real*, real (*)[3], int*, real (**)[3], int, int*, gmx_bool, const gmx_output_env_t*)': /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_anaeig.cpp:841:24: warning: '%s' directive writing up to 4095 bytes into a region of size 4094 [-Wformat-overflow=] 841 | sprintf(c, "%%d%s", str2); /* append '%s' and extention to filename */ @@ -323374,10 +324249,11 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 32 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_current.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_current.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_density.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_density.cpp -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_densmap.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_densmap.cpp At global scope: cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dipoles.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_dipoles.cpp @@ -323781,18 +324657,18 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' [ 98%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src 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/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/context.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/exceptions.cpp @@ -323801,10 +324677,10 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/session.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx -Wl,-rpath,"\$ORIGIN/../lib" ../../lib/libgromacs.so.9.0.0 -lm -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.4/build/documentation/lib cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/version.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx -Wl,-rpath,"\$ORIGIN/../lib" ../../lib/libgromacs.so.9.0.0 -lm -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.4/build/documentation/lib cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tpr.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' @@ -323878,9 +324754,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual && /usr/bin/sphinx-build -q -b latex -w sphinx-latex.log -d /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual/_latex_doctrees -t do_latex /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2024.4/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ @@ -359521,7 +360397,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (892 pages, 13338419 bytes). +Output written on gromacs.pdf (892 pages, 13338414 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.26 (TeX Live 2025/dev/Debian) (preloaded format=pdflatex) @@ -362003,7 +362879,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (901 pages, 13745768 bytes). +Output written on gromacs.pdf (901 pages, 13745760 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.26 (TeX Live 2025/dev/Debian) (preloaded format=pdflatex) @@ -364480,7 +365356,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (901 pages, 13745696 bytes). +Output written on gromacs.pdf (901 pages, 13745700 bytes). Transcript written on gromacs.log. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' [100%] Built target pdf @@ -364510,147 +365386,147 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/muparser /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/documentation 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'/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake -[ 4%] Built target sphinx-image-conversion -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -[ 4%] Built target release-version-info -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/muparser /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +[ 4%] Built target sphinx-image-conversion +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 4%] Built target scanner +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 4%] Built target release-version-info make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build +[ 6%] Built target tng_io_obj +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +[ 7%] Built target thread_mpi +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +[ 9%] Built target tng_io_zlib +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +[ 9%] Built target lmfit_objlib +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 9%] Built target linearalgebra +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" +[ 9%] Built target muparser +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 4%] Built target gmx_objlib -[ 4%] Built target linearalgebra -[ 4%] Built target scanner -[ 4%] Built target lmfit_objlib -[ 6%] Built target thread_mpi -[ 6%] Built target muparser -[ 7%] Built target tng_io_zlib -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend -[ 9%] Built target energyanalysis -[ 9%] Built target tng_io_obj -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -[ 12%] Built target colvars_objlib -[ 10%] Built target mdrun_objlib -[ 12%] Built target options +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 38%] Built target sphinx-input-rst +[ 9%] Built target gmx_objlib +[ 9%] Built target energyanalysis make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +[ 9%] Built target mdrun_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 12%] Built target colvars_objlib +[ 12%] Built target options +[ 38%] Built target sphinx-input-rst [ 38%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -364680,24 +365556,24 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' [ 98%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 98%] Built target gmx make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' [100%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend +[100%] Built target gmx make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' @@ -364732,9 +365608,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/sphinx-build -q -b man -w sphinx-man.log -d /build/reproducible-path/gromacs-2024.4/build/documentation/docs/_man_doctrees -t do_man /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.4/build/documentation/docs/man WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2024.4/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' @@ -364756,196 +365632,196 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/muparser /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/muparser /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. +cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' [ 4%] Built target sphinx-image-conversion +[ 4%] Built target scanner +[ 6%] Built target thread_mpi +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 6%] Built target tng_io_zlib -[ 6%] Built target scanner -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +[ 7%] Built target tng_io_obj +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +[ 9%] Built target tng_io_zlib +[ 9%] Built target lmfit_objlib +[ 9%] Built target release-version-info +[ 9%] Built target muparser make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 7%] Built target tng_io_obj -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color=" -[ 7%] Built target lmfit_objlib -[ 7%] Built target linearalgebra -[ 9%] Built target thread_mpi -[ 9%] Built target muparser -[ 9%] Built target energyanalysis -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 12%] Built target colvars_objlib +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -[ 9%] Built target options -[ 9%] Built target release-version-info +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color=" -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/doxygen-source-timestamp.txt -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 12%] Built target colvars_objlib -[ 12%] Built target gmx_objlib +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 12%] Built target mdrun_objlib +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 12%] Built target options /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/doxygen-source-timestamp.txt +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2024.4/cmake/gmxConfigureVersionInfo.cmake +[ 12%] Built target linearalgebra make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 12%] Built target energyanalysis /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 12%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 12%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version [ 12%] Built target doxygen-source-timestamp -[ 12%] Built target pulling +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 38%] Built target sphinx-input-rst +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 38%] Built target pulling +[ 38%] Built target doxygen-version +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version -[ 38%] Built target sphinx-input-rst make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 38%] Built target doxygen-version +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" [ 38%] Built target taskassignment -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but verymake[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' + likely produce extra warnings. +Running Doxygen... make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs [ 40%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake -NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. -Running Doxygen... warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'CLASS_DIAGRAMS' at line 15 of file 'Doxyfile-xml' has become obsolete. @@ -364961,13 +365837,13 @@ /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build @@ -365029,9 +365905,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/sphinx-build -q -b html -w sphinx-html.log -d /build/reproducible-path/gromacs-2024.4/build/documentation/docs/_html_doctrees -t do_html /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.4/build/documentation/docs/html WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2024.4/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( The following warnings were produced by Doxygen: @@ -365064,19 +365940,19 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/electricfield.cpp:174: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:118: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:123: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found -/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:403: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command +/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:403: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/checkpointdata.h:247: warning: @copybrief or @copydoc target 'CheckpointData::scalar' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:345: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/filestream.h:158: warning: @copybrief or @copydoc target 'TextInputFile::TextInputFile(const std::string &)' not found /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved @@ -365286,24 +366162,24 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/dep-graphs-dot.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2024.4/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2024.4 -B /build/reproducible-path/gromacs-2024.4/build/documentation -o /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2024.4/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2024.4 -B /build/reproducible-path/gromacs-2024.4/build/documentation -o /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=user -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... -warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. - To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" /build/reproducible-path/gromacs-2024.4/docs/doxygen/doxygenxml.py:35: SyntaxWarning: invalid escape sequence '\l' """Doxygen XML output parser. /build/reproducible-path/gromacs-2024.4/docs/doxygen/doxygenxml.py:349: SyntaxWarning: invalid escape sequence '\i' self, "\internal does not cover whole documentation" /build/reproducible-path/gromacs-2024.4/docs/doxygen/doxygenxml.py:356: SyntaxWarning: invalid escape sequence '\l' self, "\libinternal should not be used inside \internal" +warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. + To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" Scanning source tree... Reading source files... Reading Doxygen XML files... @@ -365318,9 +366194,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-lib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' @@ -365353,12 +366229,12 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:97: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:118: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:123: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found +/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command +/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:62: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command -/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command -/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/selectioncollection.cpp:964: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:81: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found @@ -365849,17 +366725,17 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:97: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:118: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:123: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found -/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:403: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found +/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found -/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:62: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found -/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command -/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command +/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:62: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:345: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/pme.h:316: warning: unable to resolve reference to 'pme_gpu_supports_input' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/filestream.h:158: warning: @copybrief or @copydoc target 'TextInputFile::TextInputFile(const std::string &)' not found @@ -366709,6 +367585,15 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/doxygen-lib-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' [100%] Built target doxygen-lib +/build/reproducible-path/gromacs-2024.4/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/commandline.py:docstring of gmxapi.commandline.commandline_operation:60: WARNING: 'any' reference target not found: os.getenv +/build/reproducible-path/gromacs-2024.4/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: sys.stderr +/build/reproducible-path/gromacs-2024.4/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging +/build/reproducible-path/gromacs-2024.4/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging.basicConfig +/build/reproducible-path/gromacs-2024.4/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:13: WARNING: 'any' reference target not found: logging.StreamHandler +/build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ +/build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2022/2022.1.rst:181: WARNING: 'any' reference target not found: subprocess.run +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[100%] Built target webpage-sphinx The following warnings were produced by Doxygen: /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file @@ -366726,20 +367611,20 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/electricfield.cpp:174: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:118: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:123: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found -/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:403: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found +/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found -/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:62: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found +/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:62: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command -/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command -/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:345: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/filestream.h:158: warning: @copybrief or @copydoc target 'TextInputFile::TextInputFile(const std::string &)' not found /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved @@ -366862,9 +367747,9 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmesplinespreadtest.cpp:85: warning: Member c_testSystems (variable) of namespace gmx::test::anonymous_namespace{pmesplinespreadtest.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmesolvetest.cpp:414: warning: Member registerDynamicalPmeSolveTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmegathertest.cpp:429: warning: Member registerDynamicalPmeGatherTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/tests/fft.cpp:293: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/fft/gpu_3dfft_cufftmp.cpp:102: warning: Member handleCufftError(cufftResult_t status, const char *msg) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:251: warning: Member launchVkFft(const DeviceBuffer< float > &realGrid, const DeviceBuffer< float > &complexGrid, NativeQueue queue, gmx_fft_direction fftDirection, VkFFTApplication *application, VkFFTLaunchParams *launchParams) (function) of namespace gmx is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/tests/fft.cpp:293: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/fft/tests/fft_mpi.cpp:72: warning: Member GpuFftTestParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/fft/tests/fft_mpi.cpp:77: warning: Member GpuFftTestGridParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/fft/tests/fft_mpi.cpp:79: warning: Member getGpuAwareMpiStatusForFftBackend(const FftBackend fftBackend) (function) of namespace gmx::test is not documented. @@ -366957,30 +367842,22 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:878: warning: Member bondedKernel(sycl::handler &cgh, const BondedGpuKernelParameters &kernelParams, const DeviceBuffer< t_iatom > gm_iatoms_[numFTypesOnGpu], float *__restrict__ gm_vTot, const t_iparams *__restrict__ gm_forceParams_, const sycl::float4 *__restrict__ gm_xq_, Float3 *__restrict__ gm_f_, Float3 *__restrict__ gm_fShift_) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:64: warning: Member c_deg2RadF (variable) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:65: warning: Member c_Pi (variable) of file listed_forces_gpu_internal_sycl.cpp is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/position_restraints.cpp:148: warning: Member c_emptyLambdas (variable) of namespace gmx::test::anonymous_namespace{position_restraints.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/pairs.cpp:164: warning: Member sixthRoot(const real r) (function) of file pairs.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/pairs.cpp:200: warning: Member frHelper (variable) of namespace gmx::test::anonymous_namespace{pairs.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/position_restraints.cpp:148: warning: Member c_emptyLambdas (variable) of namespace gmx::test::anonymous_namespace{position_restraints.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/functions.cpp:388: warning: Member IntegerTypes (typedef) of namespace anonymous_namespace{functions.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/math/include/gromacs/math/nrjac.h:55: warning: Member jacobi(double **a, int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/math/include/gromacs/math/nrjac.h:65: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/math/include/gromacs/math/nrjac.h:67: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.h is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/math/neldermead.cpp:97: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/math/nrjac.cpp:52: warning: Member do_rotate(MatrixType a, int i, int j, int k, int l, double tau, double s) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/math/nrjac.cpp:62: warning: Member jacobi(MatrixType a, const int n, double d[], MatrixType v) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/math/nrjac.cpp:175: warning: Member jacobi(double **a, const int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/math/nrjac.cpp:185: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/math/nrjac.cpp:194: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.cpp is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/functions.cpp:388: warning: Member IntegerTypes (typedef) of namespace anonymous_namespace{functions.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/math/neldermead.cpp:97: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/optimization.cpp:60: warning: Member mcCormick(ArrayRef< const real > x) (function) of namespace gmx::test::anonymous_namespace{optimization.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constr.cpp:85: warning: Member c_pbcs (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constr.cpp:156: warning: Member c_constraintsTestSystemList (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/energyoutput.h:84: warning: Member pvEnergyFieldName (variable) of file energyoutput.h is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/energyoutput.h:86: warning: Member enthalpyEnergyFieldName (variable) of file energyoutput.h is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/energyoutput.h:88: warning: Member virialEnergyFieldNames (variable) of file energyoutput.h is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/freeenergyparameters.cpp:58: warning: Member lambdasAtState(const int stateIndex, gmx::ArrayRef< const std::vector< double > > lambdaArray, const int lambdaArrayExtent) (function) of namespace gmx::anonymous_namespace{freeenergyparameters.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/gpuforcereduction.h:62: warning: Member HAVE_GPU_FORCE_REDUCTION (macro definition) of file gpuforcereduction.h is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command -/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/lincs_gpu_internal_sycl.cpp:451: warning: Member launchLincsKernel(const DeviceStream &deviceStream, const int numConstraintsThreads, Args &&... args) (function) of namespace gmx is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constrtestrunners.h:58: warning: Member GPU_CONSTRAINTS_SUPPORTED (macro definition) of file constrtestrunners.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/energyoutput.cpp:93: warning: Member boxs_nm (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/energyoutput.cpp:95: warning: Member tricl_boxs_nm (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/energyoutput.cpp:98: warning: Member vol_nm[] (variable) of file energyoutput.cpp is not documented. @@ -366990,6 +367867,14 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/energyoutput.cpp:106: warning: Member virialEnergyFieldNames (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/energyoutput.cpp:110: warning: Member boxvel_nm (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/energyoutput.cpp:123: warning: Member haveFepLambdaMoves(const t_inputrec &inputrec) (function) of file energyoutput.cpp is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/energyoutput.h:84: warning: Member pvEnergyFieldName (variable) of file energyoutput.h is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/energyoutput.h:86: warning: Member enthalpyEnergyFieldName (variable) of file energyoutput.h is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/energyoutput.h:88: warning: Member virialEnergyFieldNames (variable) of file energyoutput.h is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/freeenergyparameters.cpp:58: warning: Member lambdasAtState(const int stateIndex, gmx::ArrayRef< const std::vector< double > > lambdaArray, const int lambdaArrayExtent) (function) of namespace gmx::anonymous_namespace{freeenergyparameters.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/gpuforcereduction.h:62: warning: Member HAVE_GPU_FORCE_REDUCTION (macro definition) of file gpuforcereduction.h is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command +/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/lincs_gpu_internal_sycl.cpp:451: warning: Member launchLincsKernel(const DeviceStream &deviceStream, const int numConstraintsThreads, Args &&... args) (function) of namespace gmx is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constrtestrunners.h:58: warning: Member GPU_CONSTRAINTS_SUPPORTED (macro definition) of file constrtestrunners.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/leapfrogtestrunners.h:59: warning: Member GPU_LEAPFROG_SUPPORTED (macro definition) of file leapfrogtestrunners.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/settletestrunners.h:57: warning: Member GPU_SETTLE_SUPPORTED (macro definition) of file settletestrunners.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/update_constrain_gpu_impl.cpp:69: warning: Member sc_haveGpuConstraintSupport (variable) of file update_constrain_gpu_impl.cpp is not documented. @@ -367011,13 +367896,13 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/awh_history.cpp:121: warning: Member doCheckpoint(CheckpointData< operation > checkpointData, CorrelationGridHistory *correlationGridHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/awh_history.cpp:142: warning: Member doCheckpointData(CheckpointData< operation > checkpointData, AwhBiasHistory *awhBiasHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/awh_history.cpp:66: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/forcebuffers.cpp:55: warning: Member c_forces (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/multipletimestepping.cpp:139: warning: Member simpleMtsOpts() (function) of namespace gmx::test::anonymous_namespace{multipletimestepping.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/enerdata.cpp:69: warning: Member makeFepvals(const std::vector< double > &lambdaVdw, const std::vector< double > &lambdaCoul) (function) of namespace gmx::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/enerdata.cpp:60: warning: Member c_numLambdas (variable) of namespace gmx::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/enerdata.cpp:62: warning: Member dhdlVdw (variable) of namespace gmx::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/enerdata.cpp:63: warning: Member dhdlCoul (variable) of namespace gmx::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/enerdata.cpp:65: warning: Member dhdlLinearZero (variable) of namespace gmx::anonymous_namespace{enerdata.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/forcebuffers.cpp:55: warning: Member c_forces (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/energydata.cpp:402: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{energydata.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/expandedensembleelement.cpp:129: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{expandedensembleelement.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp:179: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{firstorderpressurecoupling.cpp} is not documented. @@ -367127,10 +368012,10 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp:461: warning: Member coulombKernelTypeName (variable) of namespace gmx::test::anonymous_namespace{kernel_test.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp:467: warning: Member vdwKernelTypeName (variable) of namespace gmx::test::anonymous_namespace{kernel_test.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp:783: warning: Member testKernelTypes (variable) of namespace gmx::test is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests/com.cpp:118: warning: Member COMInPlaceTestParams (typedef) of namespace gmx::test::anonymous_namespace{com.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include/gromacs/pbcutil/pbc_aiuc_sycl.h:50: warning: Member xyzToShiftIndex(int x, int y, int z) (function) of file pbc_aiuc_sycl.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/pbc.cpp:1421: warning: Member putAtomsInBoxTemplated(PbcType pbcType, const matrix box, const matrix boxDeformation, gmx::ArrayRef< gmx::RVec > x, gmx::ArrayRef< gmx::RVec > v) (function) of file pbc.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/pbc_simd.cpp:52: warning: Member set_pbc_simd(const t_pbc gmx_unused *pbc, real gmx_unused *pbc_simd) (function) of file pbc_simd.cpp is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests/com.cpp:118: warning: Member COMInPlaceTestParams (typedef) of namespace gmx::test::anonymous_namespace{com.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/compiler.cpp:2017: warning: found documented return type for analyze_static that does not return anything /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/compiler.cpp:1832: warning: found documented return type for evaluate_boolean_static_part that does not return anything /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/compiler.cpp:1754: warning: found documented return type for init_method that does not return anything @@ -367166,6 +368051,7 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/evaluate.cpp:752: warning: found documented return type for _gmx_sel_evaluate_subexprref that does not return anything /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/evaluate.cpp:717: warning: found documented return type for _gmx_sel_evaluate_subexprref_simple that does not return anything /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/params.cpp:895: warning: found documented return type for parse_values_enum that does not return anything +/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/selectioncollection.cpp:964: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/sm_compare.cpp:357: warning: found documented return type for convert_real_int that does not return anything /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/sm_compare.cpp:119: warning: found documented return type for init_compare that does not return anything /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/sm_distance.cpp:96: warning: found documented return type for init_common that does not return anything @@ -367184,7 +368070,6 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/sm_same.cpp:113: warning: found documented return type for init_same that does not return anything /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/sm_simple.cpp:83: warning: found documented return type for check_molecules that does not return anything /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/sm_simple.cpp:153: warning: found documented return type for check_pdbinfo that does not return anything -/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/selectioncollection.cpp:964: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:647: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_FLOAT (macro definition) of file simd.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:658: warning: Member GMX_SIMD4N_FLOAT_WIDTH (macro definition) of file simd.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:693: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_DOUBLE (macro definition) of file simd.h is not documented. @@ -367228,14 +368113,6 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include/gromacs/timing/instrumentation.h:216: warning: Member traceRangeStart(gmx_unused const char *rangeName, gmx_unused int rangeId) (function) of file instrumentation.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include/gromacs/timing/instrumentation.h:217: warning: Member traceSubRangeStart(gmx_unused const char *rangeName, gmx_unused int rangeId) (function) of file instrumentation.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/tools/tests/trjconv.cpp:155: warning: Member DumpTestParameters (typedef) of namespace gmx::test::anonymous_namespace{trjconv.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:212: warning: Member gmx_mtop_atomloop_block_t (typedef) of file mtop_atomloops.h is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:216: warning: Member gmx_mtop_atomloop_block_init(const gmx_mtop_t &mtop) (function) of file mtop_atomloops.h is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:231: warning: Member gmx_mtop_atomloop_block_next(gmx_mtop_atomloop_block_t aloop, const t_atom **atom, int *nmol) (function) of file mtop_atomloops.h is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp:67: warning: Member checkIndexGroup(TestReferenceChecker *checker, const IndexGroup &group) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp:74: warning: Member checkBlocks(TestReferenceChecker *checker, ArrayRef< const IndexGroup > blocks) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp:81: warning: Member compareBlocks(ArrayRef< const IndexGroup > one, ArrayRef< const IndexGroup > two) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp:95: warning: Member checkFileMatch(TestReferenceChecker *checker, const std::string &fileName, const std::string &fullPath) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/symtab.cpp:326: warning: Member close_symtab(t_symtab gmx_unused *symtab) (function) of file symtab.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/atoms.cpp:192: warning: Member SimulationParticleTestParameters (typedef) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/atoms.cpp:124: warning: Member checkParticleValue(TestReferenceChecker *checker, bool haveBState, const T &valueA, const T &valueB, const std::string &fieldName) (function) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/atoms.cpp:137: warning: Member checkParticleMiscInfo(TestReferenceChecker *checker, ParticleType type, gmx::Index resind, int atomnumber, const std::string &elem) (function) of file atoms.cpp is not documented. @@ -367246,6 +368123,14 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/atoms.cpp:198: warning: Member testParticleChargeTwoState (variable) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/atoms.cpp:199: warning: Member testParticleTypeValueOneState (variable) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/atoms.cpp:200: warning: Member testParticleTypeValueTwoState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:212: warning: Member gmx_mtop_atomloop_block_t (typedef) of file mtop_atomloops.h is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:216: warning: Member gmx_mtop_atomloop_block_init(const gmx_mtop_t &mtop) (function) of file mtop_atomloops.h is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:231: warning: Member gmx_mtop_atomloop_block_next(gmx_mtop_atomloop_block_t aloop, const t_atom **atom, int *nmol) (function) of file mtop_atomloops.h is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp:67: warning: Member checkIndexGroup(TestReferenceChecker *checker, const IndexGroup &group) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp:74: warning: Member checkBlocks(TestReferenceChecker *checker, ArrayRef< const IndexGroup > blocks) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp:81: warning: Member compareBlocks(ArrayRef< const IndexGroup > one, ArrayRef< const IndexGroup > two) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp:95: warning: Member checkFileMatch(TestReferenceChecker *checker, const std::string &fileName, const std::string &fullPath) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/symtab.cpp:326: warning: Member close_symtab(t_symtab gmx_unused *symtab) (function) of file symtab.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/dssp.cpp:73: warning: Member DsspTestParamsDsspNB (typedef) of namespace gmx::test::anonymous_namespace{dssp.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/dssp.cpp:74: warning: Member DsspTestParamsGromacsNB (typedef) of namespace gmx::test::anonymous_namespace{dssp.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/dssp.cpp:75: warning: Member DsspTestParamsDsspNoNB (typedef) of namespace gmx::test::anonymous_namespace{dssp.cpp} is not documented. @@ -367282,6 +368167,15 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:220: warning: Member toString(unsigned char t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:224: warning: Member toString(std::string t) (function) of namespace gmx is not documented. warning: Included by graph for 'textwriter.h' not generated, too many nodes (53), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:70: warning: Member c_int16ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:71: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:72: warning: Member c_int32ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:73: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:74: warning: Member c_int64ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:76: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:77: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:79: warning: Member c_intAndFloat32Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:80: warning: Member c_intAndFloat64Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/stringutil.cpp:132: warning: Member formatString(gmx_fmtstr const char *fmt,...) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:400: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found @@ -367297,15 +368191,6 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/alignedallocator_impl.h:82: warning: Member a (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/alignedallocator_impl.h:83: warning: Member p (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/alignedallocator_impl.h:126: warning: Member data (variable) of namespace gmx::test is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:70: warning: Member c_int16ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:71: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:72: warning: Member c_int32ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:73: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:74: warning: Member c_int64ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:76: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:77: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:79: warning: Member c_intAndFloat32Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:80: warning: Member c_intAndFloat64Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. warning: Included by graph for 'gmxpre.h' not generated, too many nodes (739), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/domain_decomposition.cpp:112: warning: Member NonbondedFlavor (typedef) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/domain_decomposition.cpp:113: warning: Member UpdateFlavor (typedef) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. @@ -368623,15 +369508,6 @@ make[4]: Nothing to be done for 'docs/doxygen/CMakeFiles/doxygen-all.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' [100%] Built target doxygen-all -/build/reproducible-path/gromacs-2024.4/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/commandline.py:docstring of gmxapi.commandline.commandline_operation:60: WARNING: 'any' reference target not found: os.getenv -/build/reproducible-path/gromacs-2024.4/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: sys.stderr -/build/reproducible-path/gromacs-2024.4/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging -/build/reproducible-path/gromacs-2024.4/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:6: WARNING: 'any' reference target not found: logging.basicConfig -/build/reproducible-path/gromacs-2024.4/build/documentation/python_packaging/gmxapi/gmxapi_staging/gmxapi/_logging.py:docstring of gmxapi._logging:13: WARNING: 'any' reference target not found: logging.StreamHandler -/build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ -/build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2022/2022.1.rst:181: WARNING: 'any' reference target not found: subprocess.run -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[100%] Built target webpage-sphinx /usr/bin/make -f docs/CMakeFiles/webpage.dir/build.make docs/CMakeFiles/webpage.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/webpage.dir/DependInfo.cmake "--color=" @@ -368662,111 +369538,111 @@ make[2]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs 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/usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis 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'/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 2%] Built target tng_io_obj -[ 2%] Built target energyanalysis -[ 2%] Built target lmfit_objlib -[ 2%] Built target mdrun_objlib -[ 4%] Built target thread_mpi -[ 4%] Built target linearalgebra -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +[ 0%] Built target scanner +[ 2%] Built target thread_mpi +[ 2%] Built target release-version-info +[ 4%] Built target tng_io_obj +[ 4%] Built target lmfit_objlib +[ 8%] Built target options +[ 8%] Built target colvars_objlib +[ 8%] Built target energyanalysis +[ 8%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 4%] Built target options +[ 8%] Built target gmx_objlib +[ 8%] Built target mdrun_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 4%] Built target scanner -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 4%] Built target release-version-info -[ 4%] Built target gmx_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 8%] Built target colvars_objlib [ 8%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -368779,9 +369655,9 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 8%] Built target taskassignment make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 8%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' @@ -368796,13 +369672,13 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [ 95%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build @@ -368811,16 +369687,16 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +[ 95%] Built target gmx make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 95%] Built target gmxapi make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 95%] Built target gmx -[ 95%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' @@ -368829,56 +369705,56 @@ cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" [ 97%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" +make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +[100%] Built target gmxapi_extension_resources +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[100%] Built target gmxapi_extension_resources -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" -[100%] Built target argon-forces-integration -[100%] Built target methane-water-integration +make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[100%] Built target argon-forces-integration +[100%] Built target _gmxapi +[100%] Built target methane-water-integration [100%] Built target gmxapi_extension_ensemblepotential make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [100%] Built target gmxapi_extension_test /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/DependInfo.cmake "--color=" -[100%] Built target _gmxapi make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' @@ -368898,451 +369774,451 @@ -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ps.m2p +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdw-msms.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sw.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/specbond.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/README --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/surface.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atommass.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ps.m2p --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/README +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residuetypes.dat -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/co-shift.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ss.map --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/elements.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/random.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/surface.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atommass.dat -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/defselection.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/elements.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.xml +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ss.map +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip5p.gro -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sw.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/export.dlg -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-8.xvg +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/random.dat -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/co-shift.dat -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.xml --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc216.gro --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/export.dlg --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/phbres.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/bonds.dlg -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC.zsh @@ -369357,55 +370233,55 @@ -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/context.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdsignals.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdmodule.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/exceptions.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapi.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gromacsfwd.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/context.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/system.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/status.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session/resources.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/exceptions.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/mdparams.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/status.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/system.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapicompat.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/simulationstate.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/exception.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nblib.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particlesequencer.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/box.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particletype.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/topology.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/interactions.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/util.hpp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/traits.hpp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/setup.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/util.hpp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/molecules.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/tpr.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/kerneloptions.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/integrator.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/vector.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particletype.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/exception.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/simulationstate.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/box.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/calculator.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/kerneloptions.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/integrator.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/interactions.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/molecules.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/vector.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nblib.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/topology.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.9.0.0 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.9 @@ -369421,108 +370297,108 @@ -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx-completion-gmx_mpi.bash -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-check.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mdmat.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genion.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-polystat.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-distance.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trajectory.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-potential.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-principal.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-report-methods.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tcaf.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sigeps.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dssp.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dielectric.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sham.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- 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--- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hbond.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-scattering.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-h2order.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dielectric.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-awh.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -j12 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2024.4/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' @@ -369533,25 +370409,25 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" @@ -369561,100 +370437,100 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -[ 0%] Built target energyanalysis -[ 0%] Built target release-version-info -[ 0%] Built target scanner -[ 2%] Built target thread_mpi -[ 2%] Built target lmfit_objlib -[ 6%] Built target linearalgebra -[ 6%] Built target options -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 6%] Built target mdrun_objlib -[ 8%] Built target tng_io_obj -[ 8%] Built target gmx_objlib +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 2%] Built target thread_mpi +[ 2%] Built target release-version-info +[ 2%] Built target scanner +[ 4%] Built target tng_io_obj +[ 4%] Built target lmfit_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +[ 4%] Built target mdrun_objlib +[ 4%] Built target energyanalysis +[ 6%] Built target linearalgebra +[ 10%] Built target colvars_objlib +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 12%] Built target options +[ 6%] Built target gmx_objlib +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -[ 12%] Built target colvars_objlib [ 14%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +[ 14%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -[ 14%] Built target taskassignment [ 16%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' @@ -369666,12 +370542,12 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' [ 95%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' @@ -369681,9 +370557,9 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' [ 95%] Built target gmx make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' @@ -369693,23 +370569,23 @@ [ 97%] Built target gmxapi [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Nothing to be done for 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sw.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/specbond.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/README --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ps.m2p --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residuetypes.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: 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Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/co-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/elements.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/random.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/surface.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atommass.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.xml +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip5p.gro -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sw.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/export.dlg -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-8.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/random.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/co-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/bonds.dlg -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC.zsh @@ -370182,55 +371058,55 @@ -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/context.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdsignals.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdmodule.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/exceptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapi.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gromacsfwd.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/status.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session/resources.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/mdparams.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/status.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapicompat.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/box.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particletype.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/interactions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/util.hpp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/molecules.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/kerneloptions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/integrator.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particletype.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/simulationstate.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/box.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/calculator.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/interactions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/molecules.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/vector.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nblib.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.9.0.0 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.9 @@ -370246,108 +371122,108 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx-completion-gmx_mpi_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mdmat.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genion.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-polystat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-distance.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trajectory.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-potential.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-principal.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-report-methods.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tcaf.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sigeps.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dssp.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dielectric.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sham.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-density.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-current.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-chi.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-principal.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pme_error.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-msd.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bar.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjcat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-velacc.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densmap.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hbond.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-scattering.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-h2order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- 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+-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dielectric.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-awh.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -j12 -C build/basic install DESTDIR=/build/reproducible-path/gromacs-2024.4/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' @@ -370358,105 +371234,105 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection 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'/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -[ 0%] Built target lmfit_objlib +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 0%] Built target energyanalysis +/usr/bin/make -f 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cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -[ 0%] Built target scanner +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 0%] Built target mdrun_objlib -[ 1%] Built target release-version-info +[ 0%] Built target scanner make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic 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src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +[ 3%] Built target thread_mpi make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -[ 1%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 3%] Built target tng_io_obj +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +[ 5%] Built target tng_io_obj make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 5%] Built target gmx_objlib -[ 9%] Built target thread_mpi -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +[ 5%] Built target linearalgebra make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Nothing to be done for 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'/build/reproducible-path/gromacs-2024.4/build/basic' +[ 92%] Built target gmx make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 94%] Built target gmxapi -[ 96%] Built target nblib +[ 94%] Built target template +[ 96%] Built target gmxapi +[ 98%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd 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"--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make 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-/usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Nothing to be done for 'share/template/CMakeFiles/template.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[100%] Built target template +[100%] Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.4/build/basic/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall @@ -370562,451 +371438,451 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top -- Up-to-date: 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdw-msms.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sw.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/specbond.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/README --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ps.m2p --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residuetypes.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/co-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/elements.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/random.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/surface.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atommass.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.xml +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip5p.gro -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sw.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/export.dlg -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-8.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/random.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/co-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/bonds.dlg -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC.zsh @@ -371014,100 +371890,100 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/demux.pl -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/xplor2gmx.pl -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/pbcutil --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/pbcutil/pbc.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/units.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/utilities.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/functions.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/vectypes.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/vec.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/do_fit.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selection.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/nbsearch.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/position.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/indexutil.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selectionoption.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selectionoptionmanager.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selectioncollection.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selectionoption.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selectionenums.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selection.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/position.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selectionoptionbehavior.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selectioncollection.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/filetypes.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/pdbio.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/oenv.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/trxio.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/confio.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/tpxio.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/topology_enums.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/idef.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/index.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/atoms.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/symtab.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/ifunc.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/forcefieldparameters.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/block.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/atomprop.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/topology.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/vec.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/functions.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/vectypes.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/do_fit.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/units.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/utilities.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/filenameoption.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/abstractoption.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/ioptionsbehavior.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/timeunitmanager.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/ioptionscontainerwithsections.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/basicoptions.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/optionflags.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/filenameoptionmanager.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/ivaluestore.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/ioptionscontainer.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/optionfiletype.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/options.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectory --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectory/trajectoryframe.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/restraint -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/restraint/restraintpotential.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/pbcutil +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/pbcutil/pbc.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectory +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectory/trajectoryframe.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/classhelpers.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/exceptions.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/basedefinitions.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/pleasecite.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/arrayref.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/futil.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/listoflists.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/gmxassert.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/programcontext.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/real.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/baseversion.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/listoflists.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/unique_cptr.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/fileptr.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/enumerationhelpers.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/exceptions.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/smalloc.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/programcontext.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/pleasecite.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/range.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/fileptr.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/classhelpers.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/flags.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/futil.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/basedefinitions.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/stringutil.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/smalloc.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/real.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/current_function.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/unique_cptr.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/flags.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/arrayref.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/mdtypes +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/mdtypes/md_enums.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/mdtypes/inputrec.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/ifunc.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/topology_enums.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/topology.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/block.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/index.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/atomprop.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/symtab.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/forcefieldparameters.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/atoms.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/idef.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectoryanalysis --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysissettings.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectoryanalysis/topologyinformation.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysismodule.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysissettings.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectoryanalysis/cmdlinerunner.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysismodule.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/arraydata.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/abstractdata.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/dataframe.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/analysisdata.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/modules --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/modules/lifetime.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/modules/displacement.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/modules/average.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/modules/histogram.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/modules/plot.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/modules/lifetime.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/modules/histogram.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/modules/displacement.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/analysisdata.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/arraydata.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/abstractdata.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/dataframe.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/datamodule.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/mdtypes --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/mdtypes/md_enums.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/mdtypes/inputrec.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/filenameoption.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/ioptionscontainerwithsections.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/basicoptions.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/options.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/ivaluestore.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/timeunitmanager.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/ioptionscontainer.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/abstractoption.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/ioptionsbehavior.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/filenameoptionmanager.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/optionfiletype.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/optionflags.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/trxio.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/tpxio.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/oenv.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/filetypes.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/pdbio.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/confio.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/version.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/libgromacs_export.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi.so.0.4.0 @@ -371118,55 +371994,55 @@ -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/context.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdsignals.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdmodule.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/exceptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapi.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gromacsfwd.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/status.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session/resources.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/mdparams.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/status.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapicompat.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/box.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particletype.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/interactions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/util.hpp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/molecules.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/kerneloptions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/integrator.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particletype.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/simulationstate.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/box.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/calculator.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/interactions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/molecules.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/vector.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nblib.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/fwd.hpp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/iterator_interface.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h @@ -371184,108 +372060,108 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx-completion-gmx.bash -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mdmat.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genion.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-polystat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-distance.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trajectory.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-potential.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-principal.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-report-methods.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tcaf.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sigeps.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dssp.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dielectric.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sham.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-density.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-current.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-chi.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-principal.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pme_error.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-msd.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bar.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-cluster.1 --- Up-to-date: 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Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -j12 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2024.4/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' @@ -371296,99 +372172,105 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/basic-dp 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src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs 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src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build [ 0%] Built target lmfit_objlib -[ 0%] Built target energyanalysis make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 0%] Built target release-version-info -[ 1%] Built target tng_io_obj +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 1%] Built target scanner make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 1%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +[ 0%] Built target scanner make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 5%] Built target colvars_objlib -[ 9%] Built target thread_mpi +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 1%] Built target tng_io_obj +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +[ 5%] Built target linearalgebra +[ 5%] Built target thread_mpi +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 5%] Built target energyanalysis +[ 5%] Built target release-version-info +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 5%] Built target mdrun_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 9%] Built target mdrun_objlib -[ 11%] Built target options +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 7%] Built target options +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 7%] Built target gmx_objlib +[ 11%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' @@ -371402,19 +372284,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 13%] Built target gmx_objlib [ 13%] Built target taskassignment +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' @@ -371432,25 +372308,25 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' [ 94%] Built target gmx -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' [ 96%] Built target gmxapi @@ -371458,19 +372334,19 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' [100%] Built target methane-water-integration [100%] Built target argon-forces-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' @@ -371486,451 +372362,451 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ps.m2p +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sw.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/specbond.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/README --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Up-to-date: 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ps.m2p --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residuetypes.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/co-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/elements.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/random.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/surface.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atommass.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.xml +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip5p.gro -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sw.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/export.dlg -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-8.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/random.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/co-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp --- Up-to-date: 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/bonds.dlg -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC.zsh @@ -371945,55 +372821,55 @@ -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/context.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdsignals.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdmodule.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/exceptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapi.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gromacsfwd.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/status.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session/resources.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/mdparams.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/status.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapicompat.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/box.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particletype.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/interactions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/util.hpp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/molecules.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/kerneloptions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/integrator.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particletype.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/simulationstate.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/box.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/calculator.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/interactions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/molecules.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/vector.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nblib.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.9.0.0 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.9 @@ -372009,108 +372885,108 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx-completion-gmx_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mdmat.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genion.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-polystat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-distance.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trajectory.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-potential.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-principal.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-report-methods.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tcaf.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sigeps.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dssp.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dielectric.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sham.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-density.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-current.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-chi.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-principal.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pme_error.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-msd.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bar.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjcat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-velacc.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densmap.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hbond.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-scattering.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-h2order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dielectric.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-awh.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' chrpath -d /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx_mpi /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx_mpi_d chrpath -d /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/*/libgromacs_mpi*.so.* @@ -372138,7 +373014,7 @@ Now scanning "/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc", found 23450 files. Now have 23450 files in total. Removed 0 files due to nonunique device and inode. -Total size is 376889661 bytes or 359 MiB +Total size is 376903058 bytes or 359 MiB Removed 7953 files due to unique sizes from list. 15497 files left. Now eliminating candidates based on first bytes: removed 3350 files from list. 12147 files left. Now eliminating candidates based on last bytes: removed 1749 files from list. 10398 files left. @@ -372149,8264 +373025,8264 @@ Now making symbolic links. creating Making 4129 links. symlinks -r -s -c /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/ -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPreprocessingBondAtomType-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classPreprocessingBondAtomType-members.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPreprocessingBondAtomType-members.xhtml -> ../html-full/classPreprocessingBondAtomType-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_274.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_466.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_274.svg -> ../html-full/inherit_graph_466.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeTransformRulesScoped-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1KeyValueTreeTransformRulesScoped-members.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeTransformRulesScoped-members.xhtml -> ../html-full/classgmx_1_1KeyValueTreeTransformRulesScoped-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/stringutil_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/stringutil_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/stringutil_8h__incl.svg -> ../html-full/stringutil_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simd__support_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/simd__support_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simd__support_8h__incl.svg -> ../html-full/simd__support_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/wholemoleculetransform_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/wholemoleculetransform_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/wholemoleculetransform_8h__incl.svg -> ../html-full/wholemoleculetransform_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesEnergyOutputToQMMMRequestChecker-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesEnergyOutputToQMMMRequestChecker-members.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesEnergyOutputToQMMMRequestChecker-members.xhtml -> ../html-full/structgmx_1_1MDModulesEnergyOutputToQMMMRequestChecker-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_196.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_348.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_196.svg -> ../html-full/inherit_graph_348.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Range.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Range.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Range.xhtml -> ../html-full/classgmx_1_1Range.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculePatchDatabase.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structMoleculePatchDatabase.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculePatchDatabase.xhtml -> ../html-full/structMoleculePatchDatabase.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TimeUnitBehavior-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior-members.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TimeUnitBehavior-members.xhtml -> ../html-full/classgmx_1_1TimeUnitBehavior-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__domdec.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__domdec.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__domdec.svg -> ../html-full/group__module__domdec.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_260.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_451.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_260.svg -> ../html-full/inherit_graph_451.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodPair-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisNeighborhoodPair-members.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisNeighborhoodPair-members.xhtml -> ../html-full/classgmx_1_1AnalysisNeighborhoodPair-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_31.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_70.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_31.svg -> ../html-full/inherit_graph_70.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BoxDeformationHandle-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BoxDeformationHandle-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BoxDeformationHandle-members.xhtml -> ../html-full/classgmx_1_1BoxDeformationHandle-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__localtop__t__coll__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__localtop__t__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__localtop__t__coll__graph.svg -> ../html-full/structgmx__localtop__t__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/folderclosedd.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/folderclosedd.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/folderclosedd.svg -> ../html-full/folderclosedd.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_371.svg -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumerationWrapper-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumerationWrapper-members.xhtml -> ../html-full/classgmx_1_1EnumerationWrapper-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_20.png -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_20.png +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_20.png -> ../html-full/form_20.png +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mdmodulesnotifier_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/mdmodulesnotifier_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mdmodulesnotifier_8h__incl.svg -> ../html-full/mdmodulesnotifier_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/restraintmdmodule_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/restraintmdmodule_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/restraintmdmodule_8h__incl.svg -> ../html-full/restraintmdmodule_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/vector__operations_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/vector__operations_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/vector__operations_8h__incl.svg -> ../html-full/vector__operations_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator.xhtml -> ../html-full/classgmx_1_1CoulombCalculator.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOption__inherit__graph.svg -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ga2la__t_1_1Entry.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ga2la__t_1_1Entry.xhtml -> ../html-full/structgmx__ga2la__t_1_1Entry.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TextFileMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TextFileMatch__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TextFileMatch__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1TextFileMatch__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ICommandLineOptionsModule-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ICommandLineOptionsModule-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ICommandLineOptionsModule-members.xhtml -> ../html-full/classgmx_1_1ICommandLineOptionsModule-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldAnalytical_01_4.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldAnalytical_01_4.xhtml +changed: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_280.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_472.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_280.svg -> ../html-full/inherit_graph_472.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000040_000165.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000040_000165.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000040_000165.xhtml -> ../html-full/dir_000040_000165.xhtml +absolute: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumerationIterator-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumerationIterator-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumerationIterator-members.xhtml -> ../html-full/classgmx_1_1EnumerationIterator-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PmePpCommGpu-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PmePpCommGpu-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PmePpCommGpu-members.xhtml -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_859.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_475.svg -> ../html-full/inherit_graph_859.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_4.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> ../../html-full/search/related_4.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_b.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> ../../html-full/search/groups_b.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_1.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> ../../html-full/search/related_1.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_e.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> ../../html-full/search/pages_e.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_8.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> ../../html-full/search/related_8.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_3.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_3.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_3.js -> ../../html-full/search/pages_3.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> ../../html-full/search/pages_c.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_7.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> ../../html-full/search/related_7.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_2.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> ../../html-full/search/groups_2.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> ../../html-full/search/enums_f.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enumvalues_13.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> ../../html-full/search/enumvalues_13.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_c.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_e.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_c.js -> ../../html-full/search/defines_e.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/functions_19.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> ../../html-full/search/functions_19.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_9.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_9.js -> ../../html-full/search/pages_9.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_5.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> ../../html-full/search/groups_5.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_4.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> ../../html-full/search/groups_4.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_6.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> ../../html-full/search/groups_6.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_a.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_9.js -> ../../html-full/search/defines_a.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> ../../html-full/search/search.css absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_9.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> ../../html-full/search/groups_9.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> ../../html-full/search/mag.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_10.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> ../../html-full/search/groups_10.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_12.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> ../../html-full/search/pages_12.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> ../../html-full/search/enums_13.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_5.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> ../../html-full/search/related_5.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_3.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> ../../html-full/search/groups_3.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_a.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> ../../html-full/search/groups_a.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_d.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> ../../html-full/search/groups_d.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_4.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> ../../html-full/search/groups_4.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_8.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> ../../html-full/search/groups_8.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> ../../html-full/search/search.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> ../../html-full/search/pages_5.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_0.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> ../../html-full/search/groups_0.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_12.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> ../../html-full/search/pages_12.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> ../../html-full/search/pages_4.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1d.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> all_1d.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_c.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> ../../html-full/search/related_c.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_b.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> ../../html-full/search/groups_b.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_7.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> ../../html-full/search/pages_7.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> ../../html-full/search/search.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_11.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> ../../html-full/search/pages_11.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> ../../html-full/search/enums_f.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_7.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> ../../html-full/search/groups_7.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> ../../html-full/search/enums_15.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_3.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> ../../html-full/search/groups_3.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_7.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> ../../html-full/search/related_7.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_1.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> ../../html-full/search/groups_1.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_5.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> ../../html-full/search/groups_5.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enumvalues_13.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> ../../html-full/search/enumvalues_13.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_9.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> ../../html-full/search/related_9.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_1.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> ../../html-full/search/pages_1.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_0.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> ../../html-full/search/pages_0.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_c.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> ../../html-full/search/related_c.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> ../../html-full/search/enums_15.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_10.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> ../../html-full/search/pages_10.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_10.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> ../../html-full/search/groups_10.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_11.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> ../../html-full/search/pages_11.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> ../../html-full/search/defines_0.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_f.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> ../../html-full/search/groups_f.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/functions_19.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> ../../html-full/search/functions_19.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_c.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> ../../html-full/search/groups_c.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_d.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> ../../html-full/search/mag_d.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_9.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> ../../html-full/search/related_9.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_0.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> ../../html-full/search/groups_0.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_6.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> ../../html-full/search/pages_6.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_7.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> ../../html-full/search/groups_7.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> ../../html-full/search/pages_c.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/namespaces_1.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/namespaces_2.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/namespaces_1.js -> ../../html-full/search/namespaces_2.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_4.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> ../../html-full/search/related_4.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> ../../html-full/search/pages_4.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> ../../html-full/search/search.css -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_5.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> ../../html-full/search/related_5.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_3.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_3.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_3.js -> ../../html-full/search/pages_3.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> ../../html-full/search/mag.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_f.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> ../../html-full/search/groups_f.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_e.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> ../../html-full/search/groups_e.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> ../../html-full/search/pages_0.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> all_1c.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_e.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> ../../html-full/search/pages_e.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_a.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> ../../html-full/search/groups_a.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_6.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> ../../html-full/search/pages_6.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> all_1c.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_f.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> ../../html-full/search/related_f.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_11.js -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Options__coll__graph.svg -> ../html-full/classgmx_1_1Options__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPairlistSets-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classPairlistSets-members.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPairlistSets-members.xhtml -> ../html-full/classPairlistSets-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractAnalysisArrayData-members.xhtml -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64Fast-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64Fast-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64Fast-members.xhtml -> ../html-full/classgmx_1_1ThreeFry2x64Fast-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_456.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_828.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_456.svg -> ../html-full/inherit_graph_828.svg +absolute: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000008_000002.xhtml -> ../html-full/dir_000008_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FlagTest__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1FlagTest__inherit__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FlagTest__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1FlagTest__inherit__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__mapping-members.xhtml -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LoggerOwner.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LoggerOwner.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LoggerOwner.xhtml -> ../html-full/classgmx_1_1LoggerOwner.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_481.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_868.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_481.svg -> ../html-full/inherit_graph_868.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyInput.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyInput.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyInput.xhtml -> ../html-full/classgmx_1_1LegacyInput.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpueventsynchronizer__helpers_8cpp__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/gpueventsynchronizer__helpers_8cpp__incl.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/gpueventsynchronizer__helpers_8cpp__incl.svg -> ../html-full/gpueventsynchronizer__helpers_8cpp__incl.svg 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/checkpointdata_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/checkpointdata_8h__incl.svg -> ../html-full/checkpointdata_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextInputStream-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextInputStream-members.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextInputStream-members.xhtml -> ../html-full/classgmx_1_1TextInputStream-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StringOption__coll__graph.svg -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structLocalSettleData-members.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structLocalSettleData-members.xhtml -> ../html-full/structLocalSettleData-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RangeError-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RangeError-members.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1RangeError-members.xhtml -> ../html-full/classgmx_1_1RangeError-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PmeForceSenderGpu-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PmeForceSenderGpu-members.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PmeForceSenderGpu-members.xhtml -> ../html-full/classgmx_1_1PmeForceSenderGpu-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1ExclusionBlock.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1ExclusionBlock.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1ExclusionBlock.xhtml -> ../html-full/structgmx_1_1ExclusionBlock.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dataframe_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dataframe_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dataframe_8h__incl.svg -> ../html-full/dataframe_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractOptionSection-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractOptionSection-members.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractOptionSection-members.xhtml -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GpuTaskAssignmentsBuilder-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1GpuTaskAssignmentsBuilder-members.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GpuTaskAssignmentsBuilder-members.xhtml -> ../html-full/classgmx_1_1GpuTaskAssignmentsBuilder-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000108_000165.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000108_000165.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000108_000165.xhtml -> ../html-full/dir_000108_000165.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_135.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_282.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_135.svg -> ../html-full/inherit_graph_282.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/normaldistribution_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/normaldistribution_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/normaldistribution_8h__incl.svg -> ../html-full/normaldistribution_8h__incl.svg -absolute: 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-> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_8c428f345b527d2071b666c6f8374398.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_8c428f345b527d2071b666c6f8374398.xhtml -> ../html-full/dir_8c428f345b527d2071b666c6f8374398.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1RF_01_4-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1RF_01_4-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1RF_01_4-members.xhtml -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceBuffers-members.xhtml -> ../html-full/classgmx_1_1ForceBuffers-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_34.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_81.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_34.svg -> ../html-full/inherit_graph_81.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NormalDistribution-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NormalDistribution-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NormalDistribution-members.xhtml -> ../html-full/classgmx_1_1NormalDistribution-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000103_000068.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000103_000068.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000103_000068.xhtml -> ../html-full/dir_000103_000068.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__group__mdrun.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__group__mdrun.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__group__mdrun.xhtml -> ../html-full/group__group__mdrun.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000080_000164.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000080_000164.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000080_000164.xhtml -> ../html-full/dir_000080_000164.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FloatingPointDifference-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1FloatingPointDifference-members.xhtml +changed: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_512.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_946.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_512.svg -> ../html-full/inherit_graph_946.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_267.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_461.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_267.svg -> ../html-full/inherit_graph_461.svg +absolute: 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-> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldTabulated_01_4-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldTabulated_01_4-members.xhtml -> ../html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldTabulated_01_4-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionBehavior.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionBehavior.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionBehavior.xhtml -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisHistogramSettings-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisHistogramSettings-members.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisHistogramSettings-members.xhtml -> ../html-full/classgmx_1_1AnalysisHistogramSettings-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetAtoms__coll__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetAtoms__coll__graph.svg +changed: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_179.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_920.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_179.svg -> ../html-full/inherit_graph_920.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_28.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_110.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_28.svg -> ../html-full/inherit_graph_110.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setprecision_8h.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setprecision_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setprecision_8h.xhtml -> ../html-lib/setprecision_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_4.png -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_4.png +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_4.png -> ../html-full/form_4.png +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1AtomPair-members.xhtml -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classBalanceRegion-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classBalanceRegion-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classBalanceRegion-members.xhtml -> ../html-full/classBalanceRegion-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputSelector-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputSelector-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputSelector-members.xhtml -> ../html-full/classgmx_1_1OutputSelector-members.xhtml 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000128_000069.xhtml -> ../html-lib/dir_000129_000070.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinemodule_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlinemodule_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinemodule_8h__incl.svg -> ../html-full/cmdlinemodule_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structCheckpointHeaderContents.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structCheckpointHeaderContents.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structCheckpointHeaderContents.xhtml -> ../html-full/structCheckpointHeaderContents.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ElementNotFoundError__coll__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ElementNotFoundError__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ElementNotFoundError__coll__graph.svg -> ../html-full/classgmx_1_1ElementNotFoundError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOption__coll__graph.svg -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/register_8h.xhtml -> ../html-full/register_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetVelocities__coll__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetVelocities__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetVelocities__coll__graph.svg -> ../html-full/classgmx_1_1SetVelocities__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataPlotModule__inherit__graph.svg -> 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-> ../html-lib/classgmx_1_1AnalysisDataFrameHeader.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/state_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/state_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/state_8h__incl.svg -> ../html-full/state_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/coordinatefile_8h.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/coordinatefile_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/coordinatefile_8h.xhtml -> ../html-lib/coordinatefile_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_136.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_639.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_136.svg -> ../html-full/inherit_graph_639.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_103.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_451.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_103.svg -> ../html-full/inherit_graph_451.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RepeatingOptionSection__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSection__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RepeatingOptionSection__inherit__graph.svg -> ../html-full/classgmx_1_1RepeatingOptionSection__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_24_dark.png -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_37_dark.png +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_24_dark.png -> ../html-full/form_37_dark.png +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_26_dark.png -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_39_dark.png +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_26_dark.png -> ../html-full/form_39_dark.png +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/localatomsetdata_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/localatomsetdata_8h__dep__incl.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/localatomsetdata_8h__dep__incl.svg -> ../html-lib/localatomsetdata_8h__dep__incl.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_25.png -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_38.png +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_25.png -> ../html-full/form_38.png +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_82.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_337.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_82.svg -> ../html-full/inherit_graph_337.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BasicVector-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BasicVector-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BasicVector-members.xhtml -> ../html-full/classgmx_1_1BasicVector-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structnbnxn__im__ei__t.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structnbnxn__im__ei__t.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structnbnxn__im__ei__t.xhtml -> ../html-full/structnbnxn__im__ei__t.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000019_000002.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000019_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000019_000002.xhtml -> ../html-lib/dir_000019_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000139_000002.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000140_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000139_000002.xhtml -> ../html-lib/dir_000140_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataBinAverageModule__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_77.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_265.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_77.svg -> ../html-full/inherit_graph_265.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ICommandLineModule-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ICommandLineModule-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ICommandLineModule-members.xhtml -> ../html-full/classgmx_1_1ICommandLineModule-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InconsistentInputError-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InconsistentInputError-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1InconsistentInputError-members.xhtml -> ../html-full/classgmx_1_1InconsistentInputError-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tabulatednormaldistribution_8h.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tabulatednormaldistribution_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tabulatednormaldistribution_8h.xhtml -> ../html-lib/tabulatednormaldistribution_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_140.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_676.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_140.svg -> ../html-full/inherit_graph_676.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinehelpwriter_8h.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlinehelpwriter_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinehelpwriter_8h.xhtml -> ../html-lib/cmdlinehelpwriter_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSimulationGroups-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSimulationGroups-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSimulationGroups-members.xhtml -> ../html-full/structSimulationGroups-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_7.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> ../../html-lib/search/defines_7.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_seld.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_2.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_2.js -> ../../html-full/search/defines_0.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_14.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> ../../html-lib/search/enumvalues_14.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_8.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/classes_9.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_8.js -> ../../html-lib/search/classes_9.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/related_0.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_1.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/related_0.js -> ../../html-lib/search/related_1.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> ../../html-lib/search/all_1c.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_a.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> ../../html-lib/search/defines_a.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_e.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> ../../html-lib/search/defines_e.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> ../../html-full/search/mag.svg absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_11.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_11.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_11.js -> ../../html-lib/search/enumvalues_11.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_f.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_f.js -> ../../html-full/search/enums_f.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_19.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_19.js -> ../../html-lib/search/all_1c.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_14.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> ../../html-lib/search/enumvalues_14.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_4.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_4.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_4.js -> ../../html-lib/search/enums_4.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_9.js -> ../../html-full/search/pages_c.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_a.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_9.js -> ../../html-lib/search/functions_a.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> ../../html-lib/search/all_1c.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_d.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> ../../html-lib/search/defines_d.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> ../../html-full/search/search.css +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> ../../html-full/search/enums_13.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/variables_9.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> ../../html-lib/search/variables_9.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_13.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> ../../html-lib/search/enumvalues_13.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.js -> ../../html-full/search/search.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_f.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_f.js -> ../../html-full/search/enums_f.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_9.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> ../../html-lib/search/enumvalues_9.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_13.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> ../../html-lib/search/enumvalues_13.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_4.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_4.js -> ../../html-full/search/pages_5.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_e.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> ../../html-lib/search/defines_e.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_13.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> ../../html-lib/search/typedefs_13.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_15.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_15.js -> ../../html-full/search/enums_15.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_8.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/classes_9.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_8.js -> ../../html-lib/search/classes_9.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_4.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_4.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_4.js -> ../../html-lib/search/enums_4.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_0.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_0.js -> ../../html-full/search/defines_0.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_19.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_19.js -> ../../html-lib/search/all_1c.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_d.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> ../../html-full/search/mag_d.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_5.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> ../../html-lib/search/defines_5.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/namespaces_1.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/namespaces_2.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/namespaces_1.js -> ../../html-full/search/namespaces_2.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_4.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_4.js -> ../../html-full/search/pages_5.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> ../../html-full/search/search.css -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/close.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/close.svg -> ../../html-full/search/close.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_13.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> ../../html-lib/search/typedefs_13.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_c.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> ../../html-lib/search/enums_c.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_3.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_3.js -> ../../html-full/search/pages_4.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> ../../html-full/search/mag.svg absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_9.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> ../../html-lib/search/enums_9.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_7.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> ../../html-lib/search/defines_7.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_9.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> ../../html-lib/search/enumvalues_9.js absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1d.js changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> all_1d.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_c.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> ../../html-lib/search/enums_c.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> ../../html-full/search/enums_13.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_d.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> ../../html-lib/search/defines_d.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_5.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> ../../html-lib/search/defines_5.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_seld.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenameoption_8h.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filenameoption_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenameoption_8h.xhtml -> ../html-lib/filenameoption_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_59.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_189.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_59.svg -> ../html-full/inherit_graph_189.svg +absolute: 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-> ../html-full/dir_c7469e0bc32a5001ddd4092216283533.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsContainer-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IOptionsContainer-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsContainer-members.xhtml -> ../html-full/classgmx_1_1IOptionsContainer-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000063_000007.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000064_000007.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000063_000007.xhtml -> ../html-full/dir_000064_000007.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractOptionSection__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractOptionSection__inherit__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractOptionSection__inherit__graph.svg -> ../html-full/classgmx_1_1AbstractOptionSection__inherit__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000053_000002.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000053_000002.xhtml +changed: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/examples.xhtml -> ../html-full/examples.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_136.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_639.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_136.svg -> ../html-full/inherit_graph_639.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_24.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_92.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_24.svg -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator_3_01true_00_01InteractionModifiers_1_1PotShift_01_4-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__xpmelmt.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__xpmelmt.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__xpmelmt.xhtml -> ../html-full/structt__xpmelmt.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataVectorPlotModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataVectorPlotModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/globals_k.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/globals_k.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/globals_k.xhtml -> ../html-lib/globals_k.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classForceHelperBuffers-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classForceHelperBuffers-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classForceHelperBuffers-members.xhtml -> ../html-full/classForceHelperBuffers-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataModuleSerial__coll__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataModuleSerial__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataModuleSerial__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataModuleSerial__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_41.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_150.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_41.svg -> ../html-full/inherit_graph_150.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000004_000089.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000004_000090.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000004_000089.xhtml -> ../html-lib/dir_000004_000090.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/doxygen.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/doxygen.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/doxygen.svg -> ../html-full/doxygen.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structPairsearchWork__coll__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPairsearchWork__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structPairsearchWork__coll__graph.svg -> ../html-full/structPairsearchWork__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_15_dark.png -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_15_dark.png +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_15_dark.png -> ../html-full/form_15_dark.png +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structAtomsAdjacencyListElement.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structAtomsAdjacencyListElement.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structAtomsAdjacencyListElement.xhtml -> ../html-full/structAtomsAdjacencyListElement.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_144.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_683.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_144.svg -> ../html-full/inherit_graph_683.svg +absolute: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000024_000002.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000024_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000024_000002.xhtml -> ../html-lib/dir_000024_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetBox-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetBox-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetBox-members.xhtml -> ../html-full/classgmx_1_1SetBox-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SimulatorStateData-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SimulatorStateData-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SimulatorStateData-members.xhtml -> ../html-full/structgmx_1_1SimulatorStateData-members.xhtml absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_func_z.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/functions_func_z.xhtml changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_func_z.xhtml -> ../html-lib/functions_func_z.xhtml -absolute: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_15.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_22.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_15.svg -> ../html-lib/inherit_graph_22.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniformintdistribution_8h.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/uniformintdistribution_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/uniformintdistribution_8h.xhtml -> ../html-lib/uniformintdistribution_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nav_hd.png -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nav_hd.png +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/nav_hd.png -> ../html-full/nav_hd.png +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1InstallationPrefixInfo.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1InstallationPrefixInfo.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1InstallationPrefixInfo.xhtml -> ../html-full/structgmx_1_1InstallationPrefixInfo.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryFileOpener.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TrajectoryFileOpener.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryFileOpener.xhtml -> ../html-lib/classgmx_1_1TrajectoryFileOpener.xhtml absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structIndexGroup-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structIndexGroup-members.xhtml changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structIndexGroup-members.xhtml -> ../html-full/structIndexGroup-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/abstractsection_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/abstractsection_8h__dep__incl.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/abstractsection_8h__dep__incl.svg -> ../html-lib/abstractsection_8h__dep__incl.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classnbnxn__cycle__t-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classnbnxn__cycle__t-members.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classnbnxn__cycle__t-members.xhtml -> ../html-full/classnbnxn__cycle__t-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionsection_8h.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionsection_8h.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionsection_8h.xhtml -> ../html-lib/optionsection_8h.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000105_000002.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000106_000002.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000105_000002.xhtml -> ../html-full/dir_000106_000002.xhtml -absolute: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__cache__protect__t.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__cache__protect__t.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__cache__protect__t.xhtml -> ../html-full/structgmx__cache__protect__t.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/analysisdata_8h.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/analysisdata_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/analysisdata_8h.xhtml -> ../html-lib/analysisdata_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/arraydata_8h.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/arraydata_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/arraydata_8h.xhtml -> ../html-lib/arraydata_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IntegerOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOptionInfo__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IntegerOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1IntegerOptionInfo__coll__graph.svg +absolute: 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+changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structCheckpointHeaderContents-members.xhtml -> ../html-full/structCheckpointHeaderContents-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/com_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/com_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/com_8h__incl.svg -> ../html-full/com_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataPointSetRef-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataPointSetRef-members.xhtml +changed: 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+changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_27_dark.png -> ../html-full/form_40_dark.png absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CommandLineHelpWriter-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CommandLineHelpWriter-members.xhtml changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CommandLineHelpWriter-members.xhtml -> ../html-full/classgmx_1_1CommandLineHelpWriter-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionManager-members.xhtml -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02sasa_8cpp_03_1_1SasaModuleData__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02sasa_8cpp_03_1_1SasaModuleData__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02sasa_8cpp_03_1_1SasaModuleData__inherit__graph.svg -> classgmx_1_1analysismodules_1_1anonymous__namespace_02sasa_8cpp_03_1_1SasaModuleData__coll__graph.svg dh_bash-completion -i dh_lintian -i dh_link -i @@ -380434,16 +381310,16 @@ dh_shlibdeps -pgromacs -L libgromacs9 -l debian/libgromacs9/usr/lib:debian/gromacs/usr/lib dh_installdeb -a dh_gencontrol -a -dpkg-gencontrol: warning: Depends field of package libnblib-gmx-dev: substitution variable ${shlibs:Depends} used, but is not defined dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined +dpkg-gencontrol: warning: Depends field of package libnblib-gmx-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -a dh_builddeb -a -dpkg-deb: building package 'libgromacs9-dbgsym' in '../libgromacs9-dbgsym_2024.4-1_amd64.deb'. -dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2024.4-1_amd64.deb'. -dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2024.4-1_amd64.deb'. dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2024.4-1_amd64.deb'. dpkg-deb: building package 'gromacs' in '../gromacs_2024.4-1_amd64.deb'. dpkg-deb: building package 'libgromacs9' in '../libgromacs9_2024.4-1_amd64.deb'. +dpkg-deb: building package 'libgromacs9-dbgsym' in '../libgromacs9-dbgsym_2024.4-1_amd64.deb'. +dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2024.4-1_amd64.deb'. +dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2024.4-1_amd64.deb'. dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2024.4-1_amd64.deb'. dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2024.4-1_amd64.deb'. dpkg-genbuildinfo --build=binary -O../gromacs_2024.4-1_amd64.buildinfo @@ -380453,12 +381329,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/1981042/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/1981042/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/1842157 and its subdirectories -I: Current time: Wed Nov 6 16:48:46 -12 2024 -I: pbuilder-time-stamp: 1730954926 +I: removing directory /srv/workspace/pbuilder/1981042 and its subdirectories +I: Current time: Thu Dec 11 02:37:43 +14 2025 +I: pbuilder-time-stamp: 1765370263